3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine

C43H38N2O — CID 22277973

IUPAC3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine
SMILESC1=CC(c2ccccc2)(c2ccc(N3CCCCCC3)cc2)Oc2ccc3cc(N(c4ccccc4)c4ccccc4)ccc3c21
InChIInChI=1S/C43H38N2O/c1-2-13-31-44(30-12-1)36-23-21-35(22-24-36)43(34-14-6-3-7-15-34)29-28-41-40-26-25-39(32-33(40)20-27-42(41)46-43)45(37-16-8-4-9-17-37)38-18-10-5-11-19-38/h3-11,14-29,32H,1-2,12-13,30-31H2
InChIKeySVWYQGVCKFKCNQ-UHFFFAOYSA-N
MW598.79 g/mol
LogP11.04
Rot. Bonds6

About 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine

3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine (PubChem CID 22277973) has the molecular formula C43H38N2O and a molecular weight of 598.79 g/mol. Its IUPAC name is 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine.

Molecular Properties

Compound Name3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine
PubChem CID22277973
Molecular FormulaC43H38N2O
Molecular Weight598.79 g/mol
Exact Mass598.30
IUPAC Name3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine
SMILESC1=CC(c2ccccc2)(c2ccc(N3CCCCCC3)cc2)Oc2ccc3cc(N(c4ccccc4)c4ccccc4)ccc3c21
InChIInChI=1S/C43H38N2O/c1-2-13-31-44(30-12-1)36-23-21-35(22-24-36)43(34-14-6-3-7-15-34)29-28-41-40-26-25-39(32-33(40)20-27-42(41)46-43)45(37-16-8-4-9-17-37)38-18-10-5-11-19-38/h3-11,14-29,32H,1-2,12-13,30-31H2
InChIKeySVWYQGVCKFKCNQ-UHFFFAOYSA-N
XLogP11.04
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]azepane
CID 69137892
1-methyl-1-[4-(3-phenyl-8-piperidin-1-ylbenzo[f]chromen-3-yl)phenyl]-1,4-diazepan-1-ium
CID 69138943
6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one
CID 170414410
buta-1,3-dien-2-ol;1-[4-[3,3,10-tris(4-pyrrolidin-1-ylphenyl)chromeno[5,6-f]chromen-10-yl]phenyl]pyrrolidine
CID 169103827
methyl 2-[9-(dimethylamino)-2-phenyl-2-(4-piperidin-1-ylphenyl)benzo[h]chromen-5-yl]acetate
CID 71129843
1-methoxy-8-phenyl-8-(4-piperidin-1-ylphenyl)-3-pyren-1-ylpyrano[3,2-f]quinazoline
CID 146553392
4-(8-methoxy-3-phenylbenzo[f]chromen-3-yl)-N,N-dimethylaniline
CID 23363453
4-[3-(4-methylphenyl)-3-(4-piperidin-1-ylphenyl)benzo[f]chromen-6-yl]morpholine
CID 23514747
1-[4-[6-(4-bromophenyl)-8,9-dimethoxy-3-phenylbenzo[f]chromen-3-yl]phenyl]pyrrolidine
CID 59188708
8-methoxy-3-phenyl-3-(4-phenylphenyl)benzo[f]chromene
CID 15331134
8-methoxy-3-naphthalen-2-yl-3-phenylbenzo[f]chromene
CID 139692008
4-(2,2-diphenylchromen-6-yl)morpholine
CID 102389036

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine?
The IUPAC name of 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine (CID 22277973) is 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine.
What is the SMILES notation for 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine?
The canonical SMILES for 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine is C1=CC(c2ccccc2)(c2ccc(N3CCCCCC3)cc2)Oc2ccc3cc(N(c4ccccc4)c4ccccc4)ccc3c21.
What is the InChIKey of 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine?
The InChIKey is SVWYQGVCKFKCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2O/c1-2-13-31-44(30-12-1)36-23-21-35(22-24-36)43(34-14-6-3-7-15-34)29-28-41-40-26-25-39(32-33(40)20-27-42(41)46-43)45(37-16-8-4-9-17-37)38-18-10-5-11-19-38/h3-11,14-29,32H,1-2,12-13,30-31H2.
What are the key properties of 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine?
3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine has a molecular weight of 598.79 g/mol, XLogP of 11.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-yl)phenyl]-N,N,3-triphenylbenzo[f]chromen-8-amine is sourced from PubChem (CID 22277973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).