1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine

C80H74N4 — CID 142355441

IUPAC1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine
SMILESCc1ccc2ccc(C)c(N(c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccccc3)c3ccc4ccc5c(N(c6ccc7c(c6)C6(C)CCCCC6(C)N7c6ccccc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1
InChIInChI=1S/C80H74N4/c1-51-23-27-55-29-25-53(3)75(65(55)47-51)81(61-35-41-71-67(49-61)77(5)43-15-17-45-79(77,7)83(71)59-19-11-9-12-20-59)69-39-33-57-32-38-64-70(40-34-58-31-37-63(69)73(57)74(58)64)82(76-54(4)26-30-56-28-24-52(2)48-66(56)76)62-36-42-72-68(50-62)78(6)44-16-18-46-80(78,8)84(72)60-21-13-10-14-22-60/h9-14,19-42,47-50H,15-18,43-46H2,1-8H3
InChIKeyCPLFMTVMBAXPQQ-UHFFFAOYSA-N
MW1091.50 g/mol
LogP22.55
Rot. Bonds8

About 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine

1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine (PubChem CID 142355441) has the molecular formula C80H74N4 and a molecular weight of 1091.50 g/mol. Its IUPAC name is 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine
PubChem CID142355441
Molecular FormulaC80H74N4
Molecular Weight1091.50 g/mol
Exact Mass1090.59
IUPAC Name1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine
SMILESCc1ccc2ccc(C)c(N(c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccccc3)c3ccc4ccc5c(N(c6ccc7c(c6)C6(C)CCCCC6(C)N7c6ccccc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1
InChIInChI=1S/C80H74N4/c1-51-23-27-55-29-25-53(3)75(65(55)47-51)81(61-35-41-71-67(49-61)77(5)43-15-17-45-79(77,7)83(71)59-19-11-9-12-20-59)69-39-33-57-32-38-64-70(40-34-58-31-37-63(69)73(57)74(58)64)82(76-54(4)26-30-56-28-24-52(2)48-66(56)76)62-36-42-72-68(50-62)78(6)44-16-18-46-80(78,8)84(72)60-21-13-10-14-22-60/h9-14,19-42,47-50H,15-18,43-46H2,1-8H3
InChIKeyCPLFMTVMBAXPQQ-UHFFFAOYSA-N
XLogP22.55
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.50
LogP ≤ 522.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine
CID 160761877
3-N-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-2-chloro-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 166583636
1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-fluorophenyl)pyrene-1,6-diamine
CID 153440201
4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
CID 153440222
1-N,6-N-bis(9,9-dimethylfluoren-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 153440265
1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)-1-N,6-N-bis(4-phenylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146182445
3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-5-methyl-N,N-bis(3-methylphenyl)aniline
CID 166014454
3-N-[3-(4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)phenyl]-2-chloro-1-N,1-N,3-N,5-tetraphenylbenzene-1,3-diamine
CID 166583638
N-[4-[5-(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;N,N-bis(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-5-naphthalen-1-ylfluoreno[4,3-b][1]benzofuran-1-amine;N-[4-[7,7-dimethyl-5-(4-naphthalen-1-ylphenyl)fluoreno[4,3-b][1]benzofuran-1-yl]phenyl]-N,4-diphenylaniline
CID 159910131
3-N-[5-(6-tert-butyl-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl)-2-methylphenyl]-2,5-dimethyl-1-N,3-N-bis(1,1,3,3,6-pentamethyl-2H-inden-5-yl)-1-N-(1,1,3,3-tetramethyl-2H-inden-5-yl)benzene-1,3-diamine
CID 167394661
[9-[6-(4a,9a-dimethyl-6-trimethylsilyl-1,2,3,4-tetrahydrocarbazol-9-yl)-9,10-diphenylanthracen-2-yl]-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-trimethylsilane
CID 123798315
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine (CID 142355441) is 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine is Cc1ccc2ccc(C)c(N(c3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccccc3)c3ccc4ccc5c(N(c6ccc7c(c6)C6(C)CCCCC6(C)N7c6ccccc6)c6c(C)ccc7ccc(C)cc67)ccc6ccc3c4c65)c2c1.
What is the InChIKey of 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine?
The InChIKey is CPLFMTVMBAXPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74N4/c1-51-23-27-55-29-25-53(3)75(65(55)47-51)81(61-35-41-71-67(49-61)77(5)43-15-17-45-79(77,7)83(71)59-19-11-9-12-20-59)69-39-33-57-32-38-64-70(40-34-58-31-37-63(69)73(57)74(58)64)82(76-54(4)26-30-56-28-24-52(2)48-66(56)76)62-36-42-72-68(50-62)78(6)44-16-18-46-80(78,8)84(72)60-21-13-10-14-22-60/h9-14,19-42,47-50H,15-18,43-46H2,1-8H3.
What are the key properties of 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine?
1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine has a molecular weight of 1091.50 g/mol, XLogP of 22.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)-1-N,6-N-bis(2,7-dimethylnaphthalen-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 142355441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).