CID 163791321

C272H220N8O4S7 — CID 163791321

IUPAC—
SMILESCC.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5sc6ccccc6c5c4-c4c3cc(N(c3ccccc3)c3cccc5c3oc3ccccc35)c3sc5ccccc5c43)cc2)cc1.Cc1cccc(N(c2cccc3c2oc2c(C)cccc23)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4cccc(C)c4)c4cccc5c4oc4c(C)cccc45)c4c2sc2ccccc24)C3(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2)c1.[2H]C.[2H][2H].[2H][2H].c1ccc(N(c2ccccc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccccc4)c4sc5ccccc5c24)C3(c2ccc3ccccc3c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C101H85N3O2S2.C97H77N3O2S2.C71H44N2S3.C2H6.CH4.2H2/c1-60-24-18-28-72(56-60)103(82-36-22-34-76-74-32-20-26-62(3)92(74)105-94(76)82)84-58-81-91(97-88(84)78-30-14-16-38-86(78)108-97)90-80(59-85(96-89(90)79-31-15-17-39-87(79)107-96)104(73-29-19-25-61(2)57-73)83-37-23-35-77-75-33-21-27-63(4)93(75)106-95(77)83)101(81,67-42-40-64(41-43-67)98(5,6)7)68-48-54-71(55-49-68)102(69-50-44-65(45-51-69)99(8,9)10)70-52-46-66(47-53-70)100(11,12)13;1-94(2,3)60-42-44-63(45-43-60)97(64-50-56-69(57-51-64)98(67-52-46-61(47-53-67)95(4,5)6)68-54-48-62(49-55-68)96(7,8)9)76-58-80(99(65-26-12-10-13-27-65)78-36-24-34-72-70-30-16-20-38-82(70)101-90(72)78)92-86(74-32-18-22-40-84(74)103-92)88(76)89-77(97)59-81(93-87(89)75-33-19-23-41-85(75)104-93)100(66-28-14-11-15-29-66)79-37-25-35-73-71-31-17-21-39-83(71)102-91(73)79;1-5-23-49(24-6-1)72(50-25-7-2-8-26-50)59-43-57-67(65-54-32-16-19-35-62(54)75-69(59)65)68-58(44-60(70-66(68)55-33-17-20-36-63(55)76-70)73(51-27-9-3-10-28-51)52-29-11-4-12-30-52)71(57,47-38-37-45-21-13-14-22-46(45)41-47)48-39-40-64-56(42-48)53-31-15-18-34-61(53)74-64;1-2;;;/h14-59H,1-13H3;10-59H,1-9H3;1-44H;1-2H3;1H4;2*1H/i;;;;1D;2*1+1D
InChIKeyMXAFZUHLBRUYBM-SPNXLUGTSA-N
MW3894.30 g/mol
LogP82.41
Rot. Bonds30

About CID 163791321

CID 163791321 (PubChem CID 163791321) has the molecular formula C272H220N8O4S7 and a molecular weight of 3894.30 g/mol.

Molecular Properties

Compound NameCID 163791321
PubChem CID163791321
Molecular FormulaC272H220N8O4S7
Molecular Weight3894.30 g/mol
Exact Mass3890.56
IUPAC Name—
SMILESCC.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5sc6ccccc6c5c4-c4c3cc(N(c3ccccc3)c3cccc5c3oc3ccccc35)c3sc5ccccc5c43)cc2)cc1.Cc1cccc(N(c2cccc3c2oc2c(C)cccc23)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4cccc(C)c4)c4cccc5c4oc4c(C)cccc45)c4c2sc2ccccc24)C3(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2)c1.[2H]C.[2H][2H].[2H][2H].c1ccc(N(c2ccccc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccccc4)c4sc5ccccc5c24)C3(c2ccc3ccccc3c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C101H85N3O2S2.C97H77N3O2S2.C71H44N2S3.C2H6.CH4.2H2/c1-60-24-18-28-72(56-60)103(82-36-22-34-76-74-32-20-26-62(3)92(74)105-94(76)82)84-58-81-91(97-88(84)78-30-14-16-38-86(78)108-97)90-80(59-85(96-89(90)79-31-15-17-39-87(79)107-96)104(73-29-19-25-61(2)57-73)83-37-23-35-77-75-33-21-27-63(4)93(75)106-95(77)83)101(81,67-42-40-64(41-43-67)98(5,6)7)68-48-54-71(55-49-68)102(69-50-44-65(45-51-69)99(8,9)10)70-52-46-66(47-53-70)100(11,12)13;1-94(2,3)60-42-44-63(45-43-60)97(64-50-56-69(57-51-64)98(67-52-46-61(47-53-67)95(4,5)6)68-54-48-62(49-55-68)96(7,8)9)76-58-80(99(65-26-12-10-13-27-65)78-36-24-34-72-70-30-16-20-38-82(70)101-90(72)78)92-86(74-32-18-22-40-84(74)103-92)88(76)89-77(97)59-81(93-87(89)75-33-19-23-41-85(75)104-93)100(66-28-14-11-15-29-66)79-37-25-35-73-71-31-17-21-39-83(71)102-91(73)79;1-5-23-49(24-6-1)72(50-25-7-2-8-26-50)59-43-57-67(65-54-32-16-19-35-62(54)75-69(59)65)68-58(44-60(70-66(68)55-33-17-20-36-63(55)76-70)73(51-27-9-3-10-28-51)52-29-11-4-12-30-52)71(57,47-38-37-45-21-13-14-22-46(45)41-47)48-39-40-64-56(42-48)53-31-15-18-34-61(53)74-64;1-2;;;/h14-59H,1-13H3;10-59H,1-9H3;1-44H;1-2H3;1H4;2*1H/i;;;;1D;2*1+1D
InChIKeyMXAFZUHLBRUYBM-SPNXLUGTSA-N
XLogP82.41
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms291
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003894.30
LogP ≤ 582.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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Related Compounds

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-bis(6-methyldibenzofuran-4-yl)-12-N,18-N-bis(3-methylphenyl)-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;15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-dinaphthalen-1-yl-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;15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-1-yl-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
CID 163558178
15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-26-thiaheptacyclo[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
CID 163856386
15-[6-tert-butyl-9-(4-tert-butylphenyl)carbazol-3-yl]-12-N,18-N,15-tris(4-tert-butylphenyl)-12-N,18-N-bis(3-methylphenyl)-10-oxa-20-thiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
CID 163817095
12-N,18-N-dinaphthalen-2-yl-12-N,18-N,15,15-tetraphenyl-26-oxa-10-thiaheptacyclo[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
CID 162711990
12-N,18-N-bis(4-tert-butylphenyl)-15-[4-(4-tert-butylphenyl)sulfanylphenyl]-12-N,18-N-bis(3-methylphenyl)-15-(4-trimethylsilylphenyl)-10-oxa-26-thiaheptacyclo[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;15-(8-tert-butyldibenzofuran-2-yl)-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10-oxa-26-thiaheptacyclo[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;15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-10-oxa-26-thiaheptacyclo[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
CID 163869635
15-[4-(4-tert-butylphenoxy)phenyl]-12-N,12-N,18-N,18-N,15-pentakis(4-tert-butylphenyl)-26-oxa-10-thiaheptacyclo[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
CID 163692125
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-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-dodecaene-12,18-diamine
CID 163583264
12-N,18-N-bis(4-tert-butylphenyl)-12-N,18-N-dinaphthalen-2-yl-15,15-diphenyl-10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(6-phenylnaphthalen-2-yl)spiro[4,26-dithiaheptacyclo[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-15,9'-fluorene]-12,18-diamine;12-N,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)-15,15-diphenyl-4,26-dithiaheptacyclo[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,12-N,18-N,18-N-tetrakis(4-tert-butylphenyl)spiro[10,20-dithiaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-15,9'-fluorene]-12,18-diamine
CID 159090162
12-N,18-N-bis(4-tert-butylphenyl)-15-(3-fluorophenyl)-12-N,18-N-bis(4-methyl-2-phenylphenyl)-15-phenyl-26-oxa-10-thiaheptacyclo[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
CID 126651779
2,8-dimethyldibenzofuran;4,6-dimethyldibenzofuran;2,8-dimethyldibenzothiophene;4,6-dimethyldibenzothiophene;N,N-diphenyldibenzofuran-2-amine;N,N-diphenyldibenzofuran-4-amine;ethane
CID 157493417
15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-N,15-bis(4-tert-butylphenyl)-12-[(2S)-2-(4-tert-butylphenyl)-2-naphthalen-1-ylethyl]-N-naphthalen-1-yl-4-oxa-26-thiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2(14),3(11),5,7,9,12,16,18,20,22,24-dodecaen-18-amine
CID 166816516
12-N,18-N-bis(6-tert-butyldibenzofuran-4-yl)-12-N,18-N,15,15-tetraphenyl-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;12-N,18-N-bis(2-methylphenyl)-12-N,18-N,15,15-tetraphenyl-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(3-methylphenyl)-12-N,18-N,15,15-tetraphenyl-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,12-N,18-N,18-N,15,15-hexakis-phenyl-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,15,15-tetraphenyl-12-N,18-N-bis(6-phenyldibenzofuran-4-yl)-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
CID 163677288

Frequently Asked Questions

What is the IUPAC name of CID 163791321?
The IUPAC name of CID 163791321 (CID 163791321) is not available.
What is the SMILES notation for CID 163791321?
The canonical SMILES for CID 163791321 is CC.CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5sc6ccccc6c5c4-c4c3cc(N(c3ccccc3)c3cccc5c3oc3ccccc35)c3sc5ccccc5c43)cc2)cc1.Cc1cccc(N(c2cccc3c2oc2c(C)cccc23)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4cccc(C)c4)c4cccc5c4oc4c(C)cccc45)c4c2sc2ccccc24)C3(c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2)c2ccc(C(C)(C)C)cc2)c1.[2H]C.[2H][2H].[2H][2H].c1ccc(N(c2ccccc2)c2cc3c(c4c2sc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccccc4)c4sc5ccccc5c24)C3(c2ccc3ccccc3c2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of CID 163791321?
The InChIKey is MXAFZUHLBRUYBM-SPNXLUGTSA-N. The full InChI is InChI=1S/C101H85N3O2S2.C97H77N3O2S2.C71H44N2S3.C2H6.CH4.2H2/c1-60-24-18-28-72(56-60)103(82-36-22-34-76-74-32-20-26-62(3)92(74)105-94(76)82)84-58-81-91(97-88(84)78-30-14-16-38-86(78)108-97)90-80(59-85(96-89(90)79-31-15-17-39-87(79)107-96)104(73-29-19-25-61(2)57-73)83-37-23-35-77-75-33-21-27-63(4)93(75)106-95(77)83)101(81,67-42-40-64(41-43-67)98(5,6)7)68-48-54-71(55-49-68)102(69-50-44-65(45-51-69)99(8,9)10)70-52-46-66(47-53-70)100(11,12)13;1-94(2,3)60-42-44-63(45-43-60)97(64-50-56-69(57-51-64)98(67-52-46-61(47-53-67)95(4,5)6)68-54-48-62(49-55-68)96(7,8)9)76-58-80(99(65-26-12-10-13-27-65)78-36-24-34-72-70-30-16-20-38-82(70)101-90(72)78)92-86(74-32-18-22-40-84(74)103-92)88(76)89-77(97)59-81(93-87(89)75-33-19-23-41-85(75)104-93)100(66-28-14-11-15-29-66)79-37-25-35-73-71-31-17-21-39-83(71)102-91(73)79;1-5-23-49(24-6-1)72(50-25-7-2-8-26-50)59-43-57-67(65-54-32-16-19-35-62(54)75-69(59)65)68-58(44-60(70-66(68)55-33-17-20-36-63(55)76-70)73(51-27-9-3-10-28-51)52-29-11-4-12-30-52)71(57,47-38-37-45-21-13-14-22-46(45)41-47)48-39-40-64-56(42-48)53-31-15-18-34-61(53)74-64;1-2;;;/h14-59H,1-13H3;10-59H,1-9H3;1-44H;1-2H3;1H4;2*1H/i;;;;1D;2*1+1D.
What are the key properties of CID 163791321?
CID 163791321 has a molecular weight of 3894.30 g/mol, XLogP of 82.41, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163791321 is sourced from PubChem (CID 163791321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).