9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole

C42H28N2 — CID 166803371

IUPAC9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole
SMILESC1#CC2c3ccccc3N(c3ccccc3-c3ccccc3-c3ccccc3-n3c4ccccc4c4ccccc43)[C@H]2C=C1
InChIInChI=1S/C42H28N2/c1-2-16-30(32-18-4-10-24-38(32)44-41-27-13-7-21-35(41)36-22-8-14-28-42(36)44)29(15-1)31-17-3-9-23-37(31)43-39-25-11-5-19-33(39)34-20-6-12-26-40(34)43/h1-7,9-21,23-28,36,42H/t36?,42-/m0/s1
InChIKeyBRFCZVNYDQLJPA-RSUXCQCMSA-N
MW560.70 g/mol
LogP10.29
Rot. Bonds4

About 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole

9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole (PubChem CID 166803371) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole
PubChem CID166803371
Molecular FormulaC42H28N2
Molecular Weight560.70 g/mol
Exact Mass560.23
IUPAC Name9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole
SMILESC1#CC2c3ccccc3N(c3ccccc3-c3ccccc3-c3ccccc3-n3c4ccccc4c4ccccc43)[C@H]2C=C1
InChIInChI=1S/C42H28N2/c1-2-16-30(32-18-4-10-24-38(32)44-41-27-13-7-21-35(41)36-22-8-14-28-42(36)44)29(15-1)31-17-3-9-23-37(31)43-39-25-11-5-19-33(39)34-20-6-12-26-40(34)43/h1-7,9-21,23-28,36,42H/t36?,42-/m0/s1
InChIKeyBRFCZVNYDQLJPA-RSUXCQCMSA-N
XLogP10.29
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.70
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole with MolForge

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Related Compounds

9-[4-(4-carbazol-9-yl-2-methylphenyl)-3-methylphenyl]-3,4-didehydro-4a,9a-dihydrocarbazole
CID 166919176
9-[2-(2-carbazol-9-ylphenyl)phenyl]-4b,8a-dihydrocarbazole-3-carbonitrile
CID 147061699
9-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 153287600
9-[2-(2-carbazol-9-yl-4-phenylphenyl)phenyl]carbazole
CID 138513637
3,6-dimethyl-9-[2-[2-(3-methylcarbazol-9-yl)phenyl]phenyl]carbazole
CID 170060425
11-phenyl-12-[2-[2-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]phenyl]indolo[2,3-a]carbazole
CID 126652554
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3-methylcarbazole
CID 170201849
9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 167032295
9-[2-(2-benzo[b]triphenylen-10-ylphenyl)phenyl]carbazole
CID 126633118
boranuide;9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 158893462
N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N,4-diphenylaniline
CID 167322731
N,N-diphenyl-1,18-diazaoctacyclo[16.12.2.02,7.08,31.011,32.012,17.019,24.025,30]dotriaconta-2,4,6,8(31),9,12,14,16,19(24),20,22,25,27,29-tetradecaen-22-amine
CID 138494267

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole?
The IUPAC name of 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole (CID 166803371) is 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole is C1#CC2c3ccccc3N(c3ccccc3-c3ccccc3-c3ccccc3-n3c4ccccc4c4ccccc43)[C@H]2C=C1.
What is the InChIKey of 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole?
The InChIKey is BRFCZVNYDQLJPA-RSUXCQCMSA-N. The full InChI is InChI=1S/C42H28N2/c1-2-16-30(32-18-4-10-24-38(32)44-41-27-13-7-21-35(41)36-22-8-14-28-42(36)44)29(15-1)31-17-3-9-23-37(31)43-39-25-11-5-19-33(39)34-20-6-12-26-40(34)43/h1-7,9-21,23-28,36,42H/t36?,42-/m0/s1.
What are the key properties of 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole?
9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole has a molecular weight of 560.70 g/mol, XLogP of 10.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[2-[(9aS)-3,4-didehydro-4a,9a-dihydrocarbazol-9-yl]phenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 166803371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).