11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine

C31H26N2 — CID 140607034

IUPAC11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1ccc2c(c1)CCc1cc(C)ccc1N2c1cccc(-c2nccc3ccccc23)c1
InChIInChI=1S/C31H26N2/c1-21-10-14-29-24(18-21)12-13-25-19-22(2)11-15-30(25)33(29)27-8-5-7-26(20-27)31-28-9-4-3-6-23(28)16-17-32-31/h3-11,14-20H,12-13H2,1-2H3
InChIKeyIFVJKFKNJHNZQB-UHFFFAOYSA-N
MW426.56 g/mol
LogP8.09
Rot. Bonds2

About 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine

11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 140607034) has the molecular formula C31H26N2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID140607034
Molecular FormulaC31H26N2
Molecular Weight426.56 g/mol
Exact Mass426.21
IUPAC Name11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine
SMILESCc1ccc2c(c1)CCc1cc(C)ccc1N2c1cccc(-c2nccc3ccccc23)c1
InChIInChI=1S/C31H26N2/c1-21-10-14-29-24(18-21)12-13-25-19-22(2)11-15-30(25)33(29)27-8-5-7-26(20-27)31-28-9-4-3-6-23(28)16-17-32-31/h3-11,14-20H,12-13H2,1-2H3
InChIKeyIFVJKFKNJHNZQB-UHFFFAOYSA-N
XLogP8.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine with MolForge

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Related Compounds

9-(3-isoquinolin-1-ylphenyl)-3,6-dimethylcarbazole
CID 140607078
10-[6-(9H-acridin-10-yl)-9,10-di(isoquinolin-1-yl)anthracen-2-yl]-9H-acridine
CID 59220904
10-(3-isoquinolin-1-ylphenyl)-3-methylthieno[2,3-a]carbazole
CID 129290243
9-[3-[3-(3-isoquinolin-1-ylphenyl)phenyl]-5-phenylphenyl]carbazole
CID 140587089
3,6-ditert-butyl-9-[3-(3,6-ditert-butylcarbazol-9-yl)-5-(3-isoquinolin-1-ylphenyl)phenyl]carbazole
CID 59512962
3-carbazol-9-yl-10-(3-isoquinolin-1-ylphenyl)-7-thiophen-2-ylphenoxazine
CID 140607109
1-[3-(4-tert-butylphenyl)phenyl]isoquinoline;carbanide;iridium
CID 166502136
carbanide;iridium;1-phenylisoquinoline
CID 166502152
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
8-methyl-1-(3-methylphenyl)naphtho[2,1-f]isoquinoline
CID 118595089
10-(3-isoquinolin-1-ylphenyl)-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 147231749
10-(3-isoquinolin-1-ylphenyl)-13,13-bis(4-methylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 157214500

Frequently Asked Questions

What is the IUPAC name of 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine (CID 140607034) is 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine is Cc1ccc2c(c1)CCc1cc(C)ccc1N2c1cccc(-c2nccc3ccccc23)c1.
What is the InChIKey of 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is IFVJKFKNJHNZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2/c1-21-10-14-29-24(18-21)12-13-25-19-22(2)11-15-30(25)33(29)27-8-5-7-26(20-27)31-28-9-4-3-6-23(28)16-17-32-31/h3-11,14-20H,12-13H2,1-2H3.
What are the key properties of 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine?
11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 426.56 g/mol, XLogP of 8.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-isoquinolin-1-ylphenyl)-3,8-dimethyl-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 140607034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).