12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine

C322H264N10O7 — CID 159130914

IUPAC12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c2oc2ccccc23)C4(c2ccccc2)c2ccccc2)cc1.Cc1ccc(-c2cc(N(c3ccc(C(C)C)cc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccc(C(C)C)cc5)c5ccc(C)c(-c6ccc(C)cc6)c5)c5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)ccc2C)cc1.[C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C89H68N2O2.C83H68N2O2.C79H74N2O.C71H54N4O2/c1-87(2,3)61-43-51-67(52-44-61)90(65-47-39-59(40-48-65)71-35-21-25-57-23-13-15-31-69(57)71)77-55-75-83(85-81(77)73-33-17-19-37-79(73)92-85)84-76(89(75,63-27-9-7-10-28-63)64-29-11-8-12-30-64)56-78(82-74-34-18-20-38-80(74)93-86(82)84)91(68-53-45-62(46-54-68)88(4,5)6)66-49-41-60(42-50-66)72-36-22-26-58-24-14-16-32-70(58)72;1-51(2)57-37-43-63(44-38-57)84(65-41-31-55(7)69(47-65)59-33-27-53(5)28-34-59)73-49-72-80(82-77(73)67-23-15-17-25-75(67)87-82)79-71(83(72,61-19-11-9-12-20-61)62-21-13-10-14-22-62)50-74(81-78(79)68-24-16-18-26-76(68)86-81)85(64-45-39-58(40-46-64)52(3)4)66-42-32-56(8)70(48-66)60-35-29-54(6)30-36-60;1-75(2,3)51-31-39-57(40-32-51)80(58-41-33-52(34-42-58)76(4,5)6)61-47-48-64-66(49-61)62-27-19-20-28-63(62)71-72-67(79(73(64)71,55-23-15-13-16-24-55)56-25-17-14-18-26-56)50-68(70-65-29-21-22-30-69(65)82-74(70)72)81(59-43-35-53(36-44-59)77(7,8)9)60-45-37-54(38-46-60)78(10,11)12;1-69(2,3)46-28-36-52(37-29-46)74(51-34-26-45(44-72)27-35-51)59-42-58-66(68-63(59)55-22-14-16-24-61(55)77-68)65-57(71(58,48-18-10-8-11-19-48)49-20-12-9-13-21-49)43-60(67-64(65)56-23-15-17-25-62(56)76-67)75(54-40-32-50(73-7)33-41-54)53-38-30-47(31-39-53)70(4,5)6/h7-56H,1-6H3;9-52H,1-8H3;13-50H,1-12H3;8-43H,1-6H3
InChIKeyKGWNKVXMXKARLJ-UHFFFAOYSA-N
MW4385.72 g/mol
LogP90.82
Rot. Bonds38

About 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine

12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine (PubChem CID 159130914) has the molecular formula C322H264N10O7 and a molecular weight of 4385.72 g/mol. Its IUPAC name is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine.

Molecular Properties

Compound Name12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine
PubChem CID159130914
Molecular FormulaC322H264N10O7
Molecular Weight4385.72 g/mol
Exact Mass4382.06
IUPAC Name12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c2oc2ccccc23)C4(c2ccccc2)c2ccccc2)cc1.Cc1ccc(-c2cc(N(c3ccc(C(C)C)cc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccc(C(C)C)cc5)c5ccc(C)c(-c6ccc(C)cc6)c5)c5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)ccc2C)cc1.[C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C89H68N2O2.C83H68N2O2.C79H74N2O.C71H54N4O2/c1-87(2,3)61-43-51-67(52-44-61)90(65-47-39-59(40-48-65)71-35-21-25-57-23-13-15-31-69(57)71)77-55-75-83(85-81(77)73-33-17-19-37-79(73)92-85)84-76(89(75,63-27-9-7-10-28-63)64-29-11-8-12-30-64)56-78(82-74-34-18-20-38-80(74)93-86(82)84)91(68-53-45-62(46-54-68)88(4,5)6)66-49-41-60(42-50-66)72-36-22-26-58-24-14-16-32-70(58)72;1-51(2)57-37-43-63(44-38-57)84(65-41-31-55(7)69(47-65)59-33-27-53(5)28-34-59)73-49-72-80(82-77(73)67-23-15-17-25-75(67)87-82)79-71(83(72,61-19-11-9-12-20-61)62-21-13-10-14-22-62)50-74(81-78(79)68-24-16-18-26-76(68)86-81)85(64-45-39-58(40-46-64)52(3)4)66-42-32-56(8)70(48-66)60-35-29-54(6)30-36-60;1-75(2,3)51-31-39-57(40-32-51)80(58-41-33-52(34-42-58)76(4,5)6)61-47-48-64-66(49-61)62-27-19-20-28-63(62)71-72-67(79(73(64)71,55-23-15-13-16-24-55)56-25-17-14-18-26-56)50-68(70-65-29-21-22-30-69(65)82-74(70)72)81(59-43-35-53(36-44-59)77(7,8)9)60-45-37-54(38-46-60)78(10,11)12;1-69(2,3)46-28-36-52(37-29-46)74(51-34-26-45(44-72)27-35-51)59-42-58-66(68-63(59)55-22-14-16-24-61(55)77-68)65-57(71(58,48-18-10-8-11-19-48)49-20-12-9-13-21-49)43-60(67-64(65)56-23-15-17-25-62(56)76-67)75(54-40-32-50(73-7)33-41-54)53-38-30-47(31-39-53)70(4,5)6/h7-56H,1-6H3;9-52H,1-8H3;13-50H,1-12H3;8-43H,1-6H3
InChIKeyKGWNKVXMXKARLJ-UHFFFAOYSA-N
XLogP90.82
TPSA146.05 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms339
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004385.72
LogP ≤ 590.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine?
The IUPAC name of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine (CID 159130914) is 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine.
What is the SMILES notation for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine?
The canonical SMILES for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine is CC(C)(C)c1ccc(N(c2ccc(-c3cccc4ccccc34)cc2)c2cc3c(c4oc5ccccc5c24)-c2c(cc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c(c5ccccc5c3c2)-c2c(cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c3c2oc2ccccc23)C4(c2ccccc2)c2ccccc2)cc1.Cc1ccc(-c2cc(N(c3ccc(C(C)C)cc3)c3cc4c(c5c3oc3ccccc35)-c3c(cc(N(c5ccc(C(C)C)cc5)c5ccc(C)c(-c6ccc(C)cc6)c5)c5c3oc3ccccc35)C4(c3ccccc3)c3ccccc3)ccc2C)cc1.[C-]#[N+]c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C#N)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine?
The InChIKey is KGWNKVXMXKARLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H68N2O2.C83H68N2O2.C79H74N2O.C71H54N4O2/c1-87(2,3)61-43-51-67(52-44-61)90(65-47-39-59(40-48-65)71-35-21-25-57-23-13-15-31-69(57)71)77-55-75-83(85-81(77)73-33-17-19-37-79(73)92-85)84-76(89(75,63-27-9-7-10-28-63)64-29-11-8-12-30-64)56-78(82-74-34-18-20-38-80(74)93-86(82)84)91(68-53-45-62(46-54-68)88(4,5)6)66-49-41-60(42-50-66)72-36-22-26-58-24-14-16-32-70(58)72;1-51(2)57-37-43-63(44-38-57)84(65-41-31-55(7)69(47-65)59-33-27-53(5)28-34-59)73-49-72-80(82-77(73)67-23-15-17-25-75(67)87-82)79-71(83(72,61-19-11-9-12-20-61)62-21-13-10-14-22-62)50-74(81-78(79)68-24-16-18-26-76(68)86-81)85(64-45-39-58(40-46-64)52(3)4)66-42-32-56(8)70(48-66)60-35-29-54(6)30-36-60;1-75(2,3)51-31-39-57(40-32-51)80(58-41-33-52(34-42-58)76(4,5)6)61-47-48-64-66(49-61)62-27-19-20-28-63(62)71-72-67(79(73(64)71,55-23-15-13-16-24-55)56-25-17-14-18-26-56)50-68(70-65-29-21-22-30-69(65)82-74(70)72)81(59-43-35-53(36-44-59)77(7,8)9)60-45-37-54(38-46-60)78(10,11)12;1-69(2,3)46-28-36-52(37-29-46)74(51-34-26-45(44-72)27-35-51)59-42-58-66(68-63(59)55-22-14-16-24-61(55)77-68)65-57(71(58,48-18-10-8-11-19-48)49-20-12-9-13-21-49)43-60(67-64(65)56-23-15-17-25-62(56)76-67)75(54-40-32-50(73-7)33-41-54)53-38-30-47(31-39-53)70(4,5)6/h7-56H,1-6H3;9-52H,1-8H3;13-50H,1-12H3;8-43H,1-6H3.
What are the key properties of 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine?
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine has a molecular weight of 4385.72 g/mol, XLogP of 90.82, 38 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-bis(4-naphthalen-1-ylphenyl)-15,15-diphenyl-4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-12,18-diamine;12-N,18-N-bis[4-methyl-3-(4-methylphenyl)phenyl]-15,15-diphenyl-12-N,18-N-bis(4-propan-2-ylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine;4-(4-tert-butyl-N-[12-(4-tert-butyl-N-(4-isocyanophenyl)anilino)-15,15-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-18-yl]anilino)benzonitrile;12-N,12-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4-oxaheptacyclo[14.12.0.02,14.03,11.05,10.017,22.023,28]octacosa-1(16),2,5,7,9,11,13,17(22),18,20,23,25,27-tridecaene-12,20-diamine is sourced from PubChem (CID 159130914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).