9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine

C59H39N5 — CID 140779758

IUPAC9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
SMILES[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3)cc2)n1
InChIInChI=1S/C59H39N5/c1-60-54-23-13-11-22-52(54)59-61-55(45-15-5-2-6-16-45)40-56(62-59)46-31-29-43(30-32-46)41-25-27-42(28-26-41)44-33-35-49(36-34-44)64-57-24-14-12-21-51(57)53-39-50(37-38-58(53)64)63(47-17-7-3-8-18-47)48-19-9-4-10-20-48/h2-40H
InChIKeyZRVLTGYBGNYDEU-UHFFFAOYSA-N
MW818.00 g/mol
LogP15.93
Rot. Bonds9

About 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine

9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine (PubChem CID 140779758) has the molecular formula C59H39N5 and a molecular weight of 818.00 g/mol. Its IUPAC name is 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine.

Molecular Properties

Compound Name9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
PubChem CID140779758
Molecular FormulaC59H39N5
Molecular Weight818.00 g/mol
Exact Mass817.32
IUPAC Name9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
SMILES[C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3)cc2)n1
InChIInChI=1S/C59H39N5/c1-60-54-23-13-11-22-52(54)59-61-55(45-15-5-2-6-16-45)40-56(62-59)46-31-29-43(30-32-46)41-25-27-42(28-26-41)44-33-35-49(36-34-44)64-57-24-14-12-21-51(57)53-39-50(37-38-58(53)64)63(47-17-7-3-8-18-47)48-19-9-4-10-20-48/h2-40H
InChIKeyZRVLTGYBGNYDEU-UHFFFAOYSA-N
XLogP15.93
TPSA38.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 515.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 140779726
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-dimethylphenyl]-N,N-diphenylcarbazol-3-amine
CID 140779531
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2,6-diisocyanophenyl]-3-N,3-N,6-N,6-N-tetraphenylcarbazole-3,6-diamine
CID 140779651
9-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]phenyl]-3,6-di(carbazol-9-yl)carbazole
CID 140779474
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-N,N-diphenylcarbazol-2-amine
CID 140922146
9-[4-[4-[4-[2,6-bis(2-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-bis(4-methylphenyl)carbazol-3-amine
CID 126730583
9-[4-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-N,N-diphenylcarbazol-3-amine
CID 135252863
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-N,N-diphenylcarbazol-3-amine;4-methyl-2,6-diphenylpyrimidine;9-(4-methylphenyl)-N,N-diphenylcarbazol-3-amine
CID 158871700
N-(4-carbazol-9-ylphenyl)-N-phenyl-9-(4-phenylphenyl)carbazol-3-amine
CID 129061469
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-[4-[3-(4-isocyano-N-(4-isocyanophenyl)anilino)carbazol-9-yl]phenyl]benzonitrile
CID 140779542
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
9-[4-[4-[4-[2,6-bis(2-isocyanophenyl)pyrimidin-4-yl]-2-isocyanophenyl]phenyl]phenyl]-3-carbazol-9-ylcarbazole
CID 140779767

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?
The IUPAC name of 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine (CID 140779758) is 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine.
What is the SMILES notation for 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?
The canonical SMILES for 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine is [C-]#[N+]c1ccccc1-c1nc(-c2ccccc2)cc(-c2ccc(-c3ccc(-c4ccc(-n5c6ccccc6c6cc(N(c7ccccc7)c7ccccc7)ccc65)cc4)cc3)cc2)n1.
What is the InChIKey of 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?
The InChIKey is ZRVLTGYBGNYDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H39N5/c1-60-54-23-13-11-22-52(54)59-61-55(45-15-5-2-6-16-45)40-56(62-59)46-31-29-43(30-32-46)41-25-27-42(28-26-41)44-33-35-49(36-34-44)64-57-24-14-12-21-51(57)53-39-50(37-38-58(53)64)63(47-17-7-3-8-18-47)48-19-9-4-10-20-48/h2-40H.
What are the key properties of 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine?
9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine has a molecular weight of 818.00 g/mol, XLogP of 15.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]phenyl]-N,N-diphenylcarbazol-3-amine is sourced from PubChem (CID 140779758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).