11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane

C42H38N2 — CID 144899085

IUPAC11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane
SMILESC1=CCC2C(=C1)C=Cc1ccccc1N2c1ccc(C2=CCC(N3c4ccccc4C=Cc4ccccc43)C=C2)cc1.CC
InChIInChI=1S/C40H32N2.C2H6/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42;1-2/h1-15,17-25,27-28,35,40H,16,26H2;1-2H3
InChIKeyQAHVUFRGGDCGJB-UHFFFAOYSA-N
MW570.78 g/mol
LogP11.17
Rot. Bonds3

About 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane

11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane (PubChem CID 144899085) has the molecular formula C42H38N2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane.

Molecular Properties

Compound Name11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane
PubChem CID144899085
Molecular FormulaC42H38N2
Molecular Weight570.78 g/mol
Exact Mass570.30
IUPAC Name11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane
SMILESC1=CCC2C(=C1)C=Cc1ccccc1N2c1ccc(C2=CCC(N3c4ccccc4C=Cc4ccccc43)C=C2)cc1.CC
InChIInChI=1S/C40H32N2.C2H6/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42;1-2/h1-15,17-25,27-28,35,40H,16,26H2;1-2H3
InChIKeyQAHVUFRGGDCGJB-UHFFFAOYSA-N
XLogP11.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-methyl-7,7a-dihydroindole
CID 149248869
6-[4-methyl-3-(2-methylphenyl)phenyl]-9-(4-phenylphenyl)-1,9a-dihydrocarbazole
CID 167230365
9-[4-[4-[4-(2,3-dihydroindol-1-yl)phenyl]phenyl]cyclohexa-2,4-dien-1-yl]carbazole
CID 163674769
10-phenyl-1,10a-dihydrophenoxazine
CID 126627487
10,10a-dihydrobenzo[b][1]benzothiepine
CID 70380636
3-(4-methylphenyl)-9-phenyl-1,9a-dihydrocarbazole
CID 144661384
9-[4-[10-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]anthracen-9-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrocarbazole
CID 142867894
9-[4-[4-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-1,9a-dihydrocarbazole
CID 143136477
7-(4,4a-dihydrocarbazol-9-yl)-9,9-dimethyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 167154560
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
6-[4-(1,9a-dihydrocarbazol-9-yl)phenyl]-7H-phenalene-1-carbonitrile
CID 155470987

Frequently Asked Questions

What is the IUPAC name of 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane?
The IUPAC name of 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane (CID 144899085) is 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane.
What is the SMILES notation for 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane?
The canonical SMILES for 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane is C1=CCC2C(=C1)C=Cc1ccccc1N2c1ccc(C2=CCC(N3c4ccccc4C=Cc4ccccc43)C=C2)cc1.CC.
What is the InChIKey of 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane?
The InChIKey is QAHVUFRGGDCGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2.C2H6/c1-5-13-37-31(9-1)17-18-32-10-2-6-14-38(32)41(37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)42-39-15-7-3-11-33(39)19-20-34-12-4-8-16-40(34)42;1-2/h1-15,17-25,27-28,35,40H,16,26H2;1-2H3.
What are the key properties of 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane?
11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane has a molecular weight of 570.78 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[4-(10,10a-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzo[b][1]benzazepine;ethane is sourced from PubChem (CID 144899085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).