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

C128H116Br2N6 — CID 160761877

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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.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.Cc1ccc2ccc(C)c(Nc3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccccc3)c2c1
InChIInChI=1S/C80H74N4.C32H34N2.C16H8Br2/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;1-22-12-14-24-15-13-23(2)30(27(24)20-22)33-25-16-17-29-28(21-25)31(3)18-8-9-19-32(31,4)34(29)26-10-6-5-7-11-26;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-14,19-42,47-50H,15-18,43-46H2,1-8H3;5-7,10-17,20-21,33H,8-9,18-19H2,1-4H3;1-8H
InChIKeyRYEFDKJVSIDHSV-UHFFFAOYSA-N
MW1898.19 g/mol
LogP37.60
Rot. Bonds11

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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine

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 (PubChem CID 160761877) has the molecular formula C128H116Br2N6 and a molecular weight of 1898.19 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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine.

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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine
PubChem CID160761877
Molecular FormulaC128H116Br2N6
Molecular Weight1898.19 g/mol
Exact Mass1894.76
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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine
SMILESBrc1ccc2ccc3c(Br)ccc4ccc1c2c43.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.Cc1ccc2ccc(C)c(Nc3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccccc3)c2c1
InChIInChI=1S/C80H74N4.C32H34N2.C16H8Br2/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;1-22-12-14-24-15-13-23(2)30(27(24)20-22)33-25-16-17-29-28(21-25)31(3)18-8-9-19-32(31,4)34(29)26-10-6-5-7-11-26;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-14,19-42,47-50H,15-18,43-46H2,1-8H3;5-7,10-17,20-21,33H,8-9,18-19H2,1-4H3;1-8H
InChIKeyRYEFDKJVSIDHSV-UHFFFAOYSA-N
XLogP37.60
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001898.19
LogP ≤ 537.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
CID 142355441
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
6-(3,5-dibromo-4-chlorophenyl)-4a,9a-dimethyl-9-phenyl-1,2,3,4-tetrahydrocarbazole
CID 166583647
4-[[6-(4-cyano-N-(2,7-dimethylnaphthalen-1-yl)anilino)pyren-1-yl]-(2,7-dimethylnaphthalen-1-yl)amino]benzonitrile
CID 153440222
5a,10a-dimethyl-5-phenyl-7,8,9,10-tetrahydro-6H-cyclohepta[b]indole
CID 142355577
6-bromo-N,N-bis(2-methyl-5-phenylphenyl)pyren-1-amine
CID 156636259
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-[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
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

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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine?
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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine (CID 160761877) 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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine.
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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine?
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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine is Brc1ccc2ccc3c(Br)ccc4ccc1c2c43.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.Cc1ccc2ccc(C)c(Nc3ccc4c(c3)C3(C)CCCCC3(C)N4c3ccccc3)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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine?
The InChIKey is RYEFDKJVSIDHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H74N4.C32H34N2.C16H8Br2/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;1-22-12-14-24-15-13-23(2)30(27(24)20-22)33-25-16-17-29-28(21-25)31(3)18-8-9-19-32(31,4)34(29)26-10-6-5-7-11-26;17-13-8-4-10-2-6-12-14(18)7-3-9-1-5-11(13)16(10)15(9)12/h9-14,19-42,47-50H,15-18,43-46H2,1-8H3;5-7,10-17,20-21,33H,8-9,18-19H2,1-4H3;1-8H.
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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine?
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 has a molecular weight of 1898.19 g/mol, XLogP of 37.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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;1,6-dibromopyrene;N-(2,7-dimethylnaphthalen-1-yl)-4b,8a-dimethyl-9-phenyl-5,6,7,8-tetrahydrocarbazol-3-amine is sourced from PubChem (CID 160761877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).