CID 159117875

C332H244N8O10 — CID 159117875

IUPAC—
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)c3oc4ccccc4c3c2-c2ccc3c(c21)C(C)(C)c1cc(N(c2ccccc2)c2ccc4c(c2)C(C)(C)C(C)(C)C4(C)C)c2oc4ccccc4c2c1-3.CC1(C)c2cc3c(cc2-c2c1cc(N(c1ccc(-c4cccc5ccccc45)cc1)c1ccc(-c4cccc5ccccc45)cc1)c1oc4ccccc4c21)C(C)(C)c1cc(N(c2ccc(-c4cccc5ccccc45)cc2)c2ccc(-c4cccc5ccccc45)cc2)c2oc4ccccc4c2c1-3.Cc1ccccc1N(c1cccc2c1oc1ccccc12)c1cc2c(c3c1oc1ccccc13)-c1cc3c(cc1C2(C)C)-c1c(cc(N(c2ccccc2C)c2cccc4c2oc2ccccc24)c2oc4ccccc4c12)C3(C)C.c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)-c2c(cc(N(c3ccccc3)c3ccccc3)c3oc5ccccc5c23)C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C100H68N2O2.C80H48N2O2.C78H76N2O2.C74H52N2O4/c1-99(2)85-57-84-86(58-83(85)93-87(99)59-89(97-95(93)81-33-13-15-39-91(81)103-97)101(69-49-41-65(42-50-69)77-35-17-25-61-21-5-9-29-73(61)77)70-51-43-66(44-52-70)78-36-18-26-62-22-6-10-30-74(62)78)100(3,4)88-60-90(98-96(94(84)88)82-34-14-16-40-92(82)104-98)102(71-53-45-67(46-54-71)79-37-19-27-63-23-7-11-31-75(63)79)72-55-47-68(48-56-72)80-38-20-28-64-24-8-12-32-76(64)80;1-5-25-49(26-6-1)81(50-27-7-2-8-28-50)69-47-67-73(75-57-37-17-23-43-71(57)83-77(69)75)59-45-66-60(46-65(59)79(67)61-39-19-13-33-53(61)54-34-14-20-40-62(54)79)74-68(80(66)63-41-21-15-35-55(63)56-36-16-22-42-64(56)80)48-70(78-76(74)58-38-18-24-44-72(58)84-78)82(51-29-9-3-10-30-51)52-31-11-4-12-32-52;1-71(2)57-43-59(79(45-27-19-17-20-28-45)47-35-39-53-55(41-47)75(9,10)77(13,14)73(53,5)6)69-65(49-31-23-25-33-61(49)81-69)63(57)51-37-38-52-64-58(72(3,4)68(52)67(51)71)44-60(70-66(64)50-32-24-26-34-62(50)82-70)80(46-29-21-18-22-30-46)48-36-40-54-56(42-48)76(11,12)78(15,16)74(54,7)8;1-41-21-7-13-29-55(41)75(57-31-19-27-45-43-23-9-15-33-61(43)77-69(45)57)59-39-53-65(67-47-25-11-17-35-63(47)79-71(59)67)49-37-52-50(38-51(49)73(53,3)4)66-54(74(52,5)6)40-60(72-68(66)48-26-12-18-36-64(48)80-72)76(56-30-14-8-22-42(56)2)58-32-20-28-46-44-24-10-16-34-62(44)78-70(46)58/h5-60H,1-4H3;1-48H;17-44H,1-16H3;7-40H,1-6H3
InChIKeyKFHRTPOGJJSBQT-UHFFFAOYSA-N
MW4505.65 g/mol
LogP93.11
Rot. Bonds28

About CID 159117875

CID 159117875 (PubChem CID 159117875) has the molecular formula C332H244N8O10 and a molecular weight of 4505.65 g/mol.

Molecular Properties

Compound NameCID 159117875
PubChem CID159117875
Molecular FormulaC332H244N8O10
Molecular Weight4505.65 g/mol
Exact Mass4501.88
IUPAC Name—
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)c3oc4ccccc4c3c2-c2ccc3c(c21)C(C)(C)c1cc(N(c2ccccc2)c2ccc4c(c2)C(C)(C)C(C)(C)C4(C)C)c2oc4ccccc4c2c1-3.CC1(C)c2cc3c(cc2-c2c1cc(N(c1ccc(-c4cccc5ccccc45)cc1)c1ccc(-c4cccc5ccccc45)cc1)c1oc4ccccc4c21)C(C)(C)c1cc(N(c2ccc(-c4cccc5ccccc45)cc2)c2ccc(-c4cccc5ccccc45)cc2)c2oc4ccccc4c2c1-3.Cc1ccccc1N(c1cccc2c1oc1ccccc12)c1cc2c(c3c1oc1ccccc13)-c1cc3c(cc1C2(C)C)-c1c(cc(N(c2ccccc2C)c2cccc4c2oc2ccccc24)c2oc4ccccc4c12)C3(C)C.c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)-c2c(cc(N(c3ccccc3)c3ccccc3)c3oc5ccccc5c23)C42c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C100H68N2O2.C80H48N2O2.C78H76N2O2.C74H52N2O4/c1-99(2)85-57-84-86(58-83(85)93-87(99)59-89(97-95(93)81-33-13-15-39-91(81)103-97)101(69-49-41-65(42-50-69)77-35-17-25-61-21-5-9-29-73(61)77)70-51-43-66(44-52-70)78-36-18-26-62-22-6-10-30-74(62)78)100(3,4)88-60-90(98-96(94(84)88)82-34-14-16-40-92(82)104-98)102(71-53-45-67(46-54-71)79-37-19-27-63-23-7-11-31-75(63)79)72-55-47-68(48-56-72)80-38-20-28-64-24-8-12-32-76(64)80;1-5-25-49(26-6-1)81(50-27-7-2-8-28-50)69-47-67-73(75-57-37-17-23-43-71(57)83-77(69)75)59-45-66-60(46-65(59)79(67)61-39-19-13-33-53(61)54-34-14-20-40-62(54)79)74-68(80(66)63-41-21-15-35-55(63)56-36-16-22-42-64(56)80)48-70(78-76(74)58-38-18-24-44-72(58)84-78)82(51-29-9-3-10-30-51)52-31-11-4-12-32-52;1-71(2)57-43-59(79(45-27-19-17-20-28-45)47-35-39-53-55(41-47)75(9,10)77(13,14)73(53,5)6)69-65(49-31-23-25-33-61(49)81-69)63(57)51-37-38-52-64-58(72(3,4)68(52)67(51)71)44-60(70-66(64)50-32-24-26-34-62(50)82-70)80(46-29-21-18-22-30-46)48-36-40-54-56(42-48)76(11,12)78(15,16)74(54,7)8;1-41-21-7-13-29-55(41)75(57-31-19-27-45-43-23-9-15-33-61(43)77-69(45)57)59-39-53-65(67-47-25-11-17-35-63(47)79-71(59)67)49-37-52-50(38-51(49)73(53,3)4)66-54(74(52,5)6)40-60(72-68(66)48-26-12-18-36-64(48)80-72)76(56-30-14-8-22-42(56)2)58-32-20-28-46-44-24-10-16-34-62(44)78-70(46)58/h5-60H,1-4H3;1-48H;17-44H,1-16H3;7-40H,1-6H3
InChIKeyKFHRTPOGJJSBQT-UHFFFAOYSA-N
XLogP93.11
TPSA157.32 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms350
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004505.65
LogP ≤ 593.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

3,3,34,34-tetramethyl-6-N,6-N,31-N,31-N-tetrakis(4-naphthalen-1-ylphenyl)-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561240
17,17,34,34-tetramethyl-14-N,14-N,31-N,31-N-tetrakis(4-naphthalen-1-ylphenyl)-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene-14,31-diamine
CID 134561243
6-N,6-N,31-N,31-N-tetrakis(4-tert-butylphenyl)-3,3,34,34-tetramethyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine;3,3,34,34-tetramethyl-6-N,31-N-bis(2-methylphenyl)-6-N,31-N-diphenyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine;17,17,34,34-tetramethyl-14-N,14-N,31-N,31-N-tetrakis(2-methylphenyl)-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene-14,31-diamine;17,17,34,34-tetramethyl-14-N,14-N,31-N,31-N-tetraphenyl-12,29-dioxanonacyclo[18.14.0.03,18.04,16.05,13.06,11.021,33.022,30.023,28]tetratriaconta-1(20),2,4,6,8,10,13,15,18,21,23,25,27,30,32-pentadecaene-14,31-diamine
CID 157176243
3,3,34,34-tetramethyl-6-N,6-N,31-N,31-N-tetraphenyl-8,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.09,14.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,9,11,13,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561487
N-(9,9-dimethylfluoren-2-yl)-N-[3-methyl-4-(2-methylphenyl)phenyl]spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene-14,9'-fluorene]-11-amine
CID 122504098
CID 163812716
CID 163812716
4-N-dibenzofuran-4-yl-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine;2-N'-(9,9-dimethylfluoren-2-yl)-2-N',4-N,4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine;4-N-(9,9-dimethylfluoren-2-yl)-2-N',2-N',4-N-triphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 161205657
N-[4-[4-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]naphthalen-1-yl]-N-phenyldibenzofuran-4-amine
CID 71126683
14,14-dimethyl-11-N,11-N-diphenyl-17-N-(2-phenylphenyl)-17-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 164801342
N-phenyl-N-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yldibenzofuran-4-amine
CID 164960101
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylphenyl)fluoren-2-amine;N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-yldibenzofuran-4-amine
CID 159624894
9,9-dimethyl-N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylphenyl)fluoren-2-amine;methane;N-(4-phenylphenyl)-N-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine;N-(4-phenylphenyl)-N-(4-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylphenyl)dibenzofuran-4-amine
CID 162207264

Frequently Asked Questions

What is the IUPAC name of CID 159117875?
The IUPAC name of CID 159117875 (CID 159117875) is not available.
What is the SMILES notation for CID 159117875?
The canonical SMILES for CID 159117875 is CC1(C)c2cc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)C(C)(C)C4(C)C)c3oc4ccccc4c3c2-c2ccc3c(c21)C(C)(C)c1cc(N(c2ccccc2)c2ccc4c(c2)C(C)(C)C(C)(C)C4(C)C)c2oc4ccccc4c2c1-3.CC1(C)c2cc3c(cc2-c2c1cc(N(c1ccc(-c4cccc5ccccc45)cc1)c1ccc(-c4cccc5ccccc45)cc1)c1oc4ccccc4c21)C(C)(C)c1cc(N(c2ccc(-c4cccc5ccccc45)cc2)c2ccc(-c4cccc5ccccc45)cc2)c2oc4ccccc4c2c1-3.Cc1ccccc1N(c1cccc2c1oc1ccccc12)c1cc2c(c3c1oc1ccccc13)-c1cc3c(cc1C2(C)C)-c1c(cc(N(c2ccccc2C)c2cccc4c2oc2ccccc24)c2oc4ccccc4c12)C3(C)C.c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2cc4c(cc2C32c3ccccc3-c3ccccc32)-c2c(cc(N(c3ccccc3)c3ccccc3)c3oc5ccccc5c23)C42c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of CID 159117875?
The InChIKey is KFHRTPOGJJSBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H68N2O2.C80H48N2O2.C78H76N2O2.C74H52N2O4/c1-99(2)85-57-84-86(58-83(85)93-87(99)59-89(97-95(93)81-33-13-15-39-91(81)103-97)101(69-49-41-65(42-50-69)77-35-17-25-61-21-5-9-29-73(61)77)70-51-43-66(44-52-70)78-36-18-26-62-22-6-10-30-74(62)78)100(3,4)88-60-90(98-96(94(84)88)82-34-14-16-40-92(82)104-98)102(71-53-45-67(46-54-71)79-37-19-27-63-23-7-11-31-75(63)79)72-55-47-68(48-56-72)80-38-20-28-64-24-8-12-32-76(64)80;1-5-25-49(26-6-1)81(50-27-7-2-8-28-50)69-47-67-73(75-57-37-17-23-43-71(57)83-77(69)75)59-45-66-60(46-65(59)79(67)61-39-19-13-33-53(61)54-34-14-20-40-62(54)79)74-68(80(66)63-41-21-15-35-55(63)56-36-16-22-42-64(56)80)48-70(78-76(74)58-38-18-24-44-72(58)84-78)82(51-29-9-3-10-30-51)52-31-11-4-12-32-52;1-71(2)57-43-59(79(45-27-19-17-20-28-45)47-35-39-53-55(41-47)75(9,10)77(13,14)73(53,5)6)69-65(49-31-23-25-33-61(49)81-69)63(57)51-37-38-52-64-58(72(3,4)68(52)67(51)71)44-60(70-66(64)50-32-24-26-34-62(50)82-70)80(46-29-21-18-22-30-46)48-36-40-54-56(42-48)76(11,12)78(15,16)74(54,7)8;1-41-21-7-13-29-55(41)75(57-31-19-27-45-43-23-9-15-33-61(43)77-69(45)57)59-39-53-65(67-47-25-11-17-35-63(47)79-71(59)67)49-37-52-50(38-51(49)73(53,3)4)66-54(74(52,5)6)40-60(72-68(66)48-26-12-18-36-64(48)80-72)76(56-30-14-8-22-42(56)2)58-32-20-28-46-44-24-10-16-34-62(44)78-70(46)58/h5-60H,1-4H3;1-48H;17-44H,1-16H3;7-40H,1-6H3.
What are the key properties of CID 159117875?
CID 159117875 has a molecular weight of 4505.65 g/mol, XLogP of 93.11, 28 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159117875 is sourced from PubChem (CID 159117875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).