2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine

C31H25N — CID 174516268

IUPAC2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine
SMILESCC1=Cc2c(-c3ccccc3)cccc2C1C1=C(C)C=C2C(C3=CC=CC=CN3)=CC=C21
InChIInChI=1S/C31H25N/c1-20-18-27-23(22-10-5-3-6-11-22)12-9-13-25(27)30(20)31-21(2)19-28-24(15-16-26(28)31)29-14-7-4-8-17-32-29/h3-19,30,32H,1-2H3
InChIKeyICISYXBHZFXDLR-UHFFFAOYSA-N
MW411.55 g/mol
LogP7.53
Rot. Bonds3

About 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine

2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine (PubChem CID 174516268) has the molecular formula C31H25N and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine.

Molecular Properties

Compound Name2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine
PubChem CID174516268
Molecular FormulaC31H25N
Molecular Weight411.55 g/mol
Exact Mass411.20
IUPAC Name2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine
SMILESCC1=Cc2c(-c3ccccc3)cccc2C1C1=C(C)C=C2C(C3=CC=CC=CN3)=CC=C21
InChIInChI=1S/C31H25N/c1-20-18-27-23(22-10-5-3-6-11-22)12-9-13-25(27)30(20)31-21(2)19-28-24(15-16-26(28)31)29-14-7-4-8-17-32-29/h3-19,30,32H,1-2H3
InChIKeyICISYXBHZFXDLR-UHFFFAOYSA-N
XLogP7.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

CID 69304218
CID 69304218
N,N-diethyl-2-(2-methyl-4-phenyl-1H-inden-1-yl)aniline
CID 155667322
dimethyl-bis[(1R)-2-methyl-4-phenyl-1H-inden-1-yl]silane
CID 101111754
2-(3-methylphenyl)-1H-azepine
CID 174971319
(2-methyl-4-phenyl-1H-inden-1-yl)-diphenyl-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane
CID 139774717
CID 173305494
CID 173305494
2-(6-methyl-3,4,5,6-tetrahydrochrysen-1-yl)-1H-azepine
CID 174601316
7-(1H-azepin-2-yl)-3-quinolin-4-yl-1,3-dihydroindol-2-one
CID 174370642
2-methyl-1-[3-(2-methyl-4-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)propyl]-4-phenyl-1H-indene
CID 162298446
1-[(2-methyl-1H-inden-1-yl)methyl]-4-phenyl-1H-indene
CID 18477321
4-(1,2-dimethyl-1H-inden-4-yl)-N,N-dimethylaniline
CID 143486580
3-benzhydrylidene-2,7-diethyl-1-(2-methyl-4-phenyl-1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
CID 87558111

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine?
The IUPAC name of 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine (CID 174516268) is 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine.
What is the SMILES notation for 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine?
The canonical SMILES for 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine is CC1=Cc2c(-c3ccccc3)cccc2C1C1=C(C)C=C2C(C3=CC=CC=CN3)=CC=C21.
What is the InChIKey of 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine?
The InChIKey is ICISYXBHZFXDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N/c1-20-18-27-23(22-10-5-3-6-11-22)12-9-13-25(27)30(20)31-21(2)19-28-24(15-16-26(28)31)29-14-7-4-8-17-32-29/h3-19,30,32H,1-2H3.
What are the key properties of 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine?
2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine has a molecular weight of 411.55 g/mol, XLogP of 7.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-4-(2-methyl-4-phenyl-1H-inden-1-yl)pentalen-1-yl]-1H-azepine is sourced from PubChem (CID 174516268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).