4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline

C46H42N2 — CID 166953660

IUPAC4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC(N(c2ccc(C3=CCC(n4c5c(c6ccccc64)C=CC4CCC=CC54)C=C3)cc2)C2C=CC(c3ccccc3)=CC2)=CCC1
InChIInChI=1S/C46H42N2/c1-3-11-33(12-4-1)34-19-26-39(27-20-34)47(38-14-5-2-6-15-38)40-28-21-35(22-29-40)36-23-30-41(31-24-36)48-45-18-10-9-17-43(45)44-32-25-37-13-7-8-16-42(37)46(44)48/h1,3-5,8-12,14-26,28-30,32,37,39,41-42H,2,6-7,13,27,31H2
InChIKeyQDTLHJUGRUWDHT-UHFFFAOYSA-N
MW622.86 g/mol
LogP11.75
Rot. Bonds6

About 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline

4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline (PubChem CID 166953660) has the molecular formula C46H42N2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline.

Molecular Properties

Compound Name4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
PubChem CID166953660
Molecular FormulaC46H42N2
Molecular Weight622.86 g/mol
Exact Mass622.33
IUPAC Name4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
SMILESC1=CC(N(c2ccc(C3=CCC(n4c5c(c6ccccc64)C=CC4CCC=CC54)C=C3)cc2)C2C=CC(c3ccccc3)=CC2)=CCC1
InChIInChI=1S/C46H42N2/c1-3-11-33(12-4-1)34-19-26-39(27-20-34)47(38-14-5-2-6-15-38)40-28-21-35(22-29-40)36-23-30-41(31-24-36)48-45-18-10-9-17-43(45)44-32-25-37-13-7-8-16-42(37)46(44)48/h1,3-5,8-12,14-26,28-30,32,37,39,41-42H,2,6-7,13,27,31H2
InChIKeyQDTLHJUGRUWDHT-UHFFFAOYSA-N
XLogP11.75
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline with MolForge

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Related Compounds

N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 138569576
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[(E)-2-[4-(4-phenylphenyl)phenyl]ethenyl]aniline
CID 89189838
N-[4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 154937816
N-[4-(1,8-diazahexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9,11,13,15(22),16,18,20-decaen-4-yl)phenyl]-4-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 167262278
9-(4-phenylcyclohexa-2,4-dien-1-yl)-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170086624
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-5-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-8-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167253427
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)naphthalen-1-amine
CID 135299557
4-(5-carbazol-9-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)cyclohexa-2,4-dien-1-yl]aniline
CID 167211262
9-[4-[4-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenylphenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 143099598
4-phenyl-N-[4-(2-phenylbenzo[g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 170026537
N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)-N-(4-phenylcyclohexa-2,4-dien-1-yl)dibenzofuran-2-amine
CID 170250079
4-[4-(3-cyclohexa-1,5-dien-1-yl-6-cyclohex-3-en-1-yl-1,2-dihydrocarbazol-9-yl)cyclohexa-1,3-dien-1-yl]-N-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline
CID 166953662

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The IUPAC name of 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline (CID 166953660) is 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline.
What is the SMILES notation for 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The canonical SMILES for 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline is C1=CC(N(c2ccc(C3=CCC(n4c5c(c6ccccc64)C=CC4CCC=CC54)C=C3)cc2)C2C=CC(c3ccccc3)=CC2)=CCC1.
What is the InChIKey of 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
The InChIKey is QDTLHJUGRUWDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2/c1-3-11-33(12-4-1)34-19-26-39(27-20-34)47(38-14-5-2-6-15-38)40-28-21-35(22-29-40)36-23-30-41(31-24-36)48-45-18-10-9-17-43(45)44-32-25-37-13-7-8-16-42(37)46(44)48/h1,3-5,8-12,14-26,28-30,32,37,39,41-42H,2,6-7,13,27,31H2.
What are the key properties of 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline?
4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline has a molecular weight of 622.86 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4,4a,11b-tetrahydrobenzo[a]carbazol-11-yl)cyclohexa-1,5-dien-1-yl]-N-cyclohexa-1,5-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)aniline is sourced from PubChem (CID 166953660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).