9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

C55H40N6 — CID 130354191

IUPAC9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C55H40N6/c1-39-36-46(30-33-49(39)40-26-28-45(29-27-40)61-55-25-15-14-24-52(55)56-57-61)60-53-34-31-47(58(41-16-6-2-7-17-41)42-18-8-3-9-19-42)37-50(53)51-38-48(32-35-54(51)60)59(43-20-10-4-11-21-43)44-22-12-5-13-23-44/h2-38H,1H3
InChIKeyJLXZUXGNPNRJFB-UHFFFAOYSA-N
MW784.97 g/mol
LogP14.43
Rot. Bonds9

About 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine

9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (PubChem CID 130354191) has the molecular formula C55H40N6 and a molecular weight of 784.97 g/mol. Its IUPAC name is 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
PubChem CID130354191
Molecular FormulaC55H40N6
Molecular Weight784.97 g/mol
Exact Mass784.33
IUPAC Name9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
SMILESCc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1ccc(-n2nnc3ccccc32)cc1
InChIInChI=1S/C55H40N6/c1-39-36-46(30-33-49(39)40-26-28-45(29-27-40)61-55-25-15-14-24-52(55)56-57-61)60-53-34-31-47(58(41-16-6-2-7-17-41)42-18-8-3-9-19-42)37-50(53)51-38-48(32-35-54(51)60)59(43-20-10-4-11-21-43)44-22-12-5-13-23-44/h2-38H,1H3
InChIKeyJLXZUXGNPNRJFB-UHFFFAOYSA-N
XLogP14.43
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.97
LogP ≤ 514.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-[4-(benzotriazol-1-yl)phenyl]phenyl]-N,N-diphenylpyrido[4,3-b]indol-8-amine
CID 135252617
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 118630101
4-[4-(N-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]anilino)-2-methylphenyl]-3-methyl-N,N-diphenylaniline
CID 163810192
9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]phenyl]phenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
CID 126730142
9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-N,N-diphenylcarbazol-3-amine
CID 126730673
9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-6-N,6-N-bis(4-methylphenyl)-3-N,3-N-diphenylcarbazole-3,6-diamine
CID 126730276
9-[4-(2,6-diphenylpyrimidin-4-yl)-3-methylphenyl]-N,N-bis(4-methylphenyl)carbazol-3-amine
CID 126730689
9-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]-3-methylphenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 126730654
9-[4-[2-methyl-4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 130353824
N-[9-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]carbazol-3-yl]-N,9-diphenylcarbazol-3-amine
CID 172537557
N,9-diphenyl-N-[9-[4-[4-[4-[3-(N-(9-phenylcarbazol-3-yl)anilino)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]carbazol-3-amine
CID 172537472
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The IUPAC name of 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine (CID 130354191) is 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is Cc1cc(-n2c3ccc(N(c4ccccc4)c4ccccc4)cc3c3cc(N(c4ccccc4)c4ccccc4)ccc32)ccc1-c1ccc(-n2nnc3ccccc32)cc1.
What is the InChIKey of 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
The InChIKey is JLXZUXGNPNRJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N6/c1-39-36-46(30-33-49(39)40-26-28-45(29-27-40)61-55-25-15-14-24-52(55)56-57-61)60-53-34-31-47(58(41-16-6-2-7-17-41)42-18-8-3-9-19-42)37-50(53)51-38-48(32-35-54(51)60)59(43-20-10-4-11-21-43)44-22-12-5-13-23-44/h2-38H,1H3.
What are the key properties of 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine?
9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine has a molecular weight of 784.97 g/mol, XLogP of 14.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(benzotriazol-1-yl)phenyl]-3-methylphenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine is sourced from PubChem (CID 130354191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).