3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile

C47H29N — CID 166868435

IUPAC3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3cc4c5c(cccc5c3)-c3c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccccc5)c3-4)c2)c1
InChIInChI=1S/C47H29N/c48-30-31-13-10-20-35(25-31)36-21-11-22-37(26-36)39-27-38-23-12-24-40-44(38)43(28-39)47-45(34-18-8-3-9-19-34)41(32-14-4-1-5-15-32)29-42(46(40)47)33-16-6-2-7-17-33/h1-29H
InChIKeyFIDSQHAQFSBWLY-UHFFFAOYSA-N
MW607.76 g/mol
LogP12.69
Rot. Bonds5

About 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile

3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile (PubChem CID 166868435) has the molecular formula C47H29N and a molecular weight of 607.76 g/mol. Its IUPAC name is 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile
PubChem CID166868435
Molecular FormulaC47H29N
Molecular Weight607.76 g/mol
Exact Mass607.23
IUPAC Name3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3cc4c5c(cccc5c3)-c3c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccccc5)c3-4)c2)c1
InChIInChI=1S/C47H29N/c48-30-31-13-10-20-35(25-31)36-21-11-22-37(26-36)39-27-38-23-12-24-40-44(38)43(28-39)47-45(34-18-8-3-9-19-34)41(32-14-4-1-5-15-32)29-42(46(40)47)33-16-6-2-7-17-33/h1-29H
InChIKeyFIDSQHAQFSBWLY-UHFFFAOYSA-N
XLogP12.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-[3-[7,10-bis(3-phenylphenyl)fluoranthen-8-yl]phenyl]benzene-1,3-dicarbonitrile
CID 166868365
4-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]benzonitrile
CID 166868316
3-(7,9,10-triphenylfluoranthen-8-yl)benzonitrile
CID 166868424
4-(7,8,10-triphenylfluoranthen-2-yl)naphthalene-1-carbonitrile
CID 166868417
8-phenyl-7,10-bis[3-(3-phenylphenyl)phenyl]fluoranthene
CID 123560042
7,10-diphenyl-8-(4-phenylphenyl)fluoranthene
CID 59844130
6-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-9-phenylcarbazole-3-carbonitrile
CID 166868514
4-[3-(7,10-diphenylfluoranthen-8-yl)-5-pyridin-4-ylphenyl]pyridine
CID 118028340
2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]-4,6-diphenylpyrimidine
CID 118314536
5-(9,10-diphenylanthracen-2-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58535149
5-(7,12-diphenylbenzo[k]fluoranthen-9-yl)-7,12-diphenylbenzo[k]fluoranthene
CID 58435252
5-[4-(9,10-diphenylanthracen-2-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58535151

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile (CID 166868435) is 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3cc4c5c(cccc5c3)-c3c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccccc5)c3-4)c2)c1.
What is the InChIKey of 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile?
The InChIKey is FIDSQHAQFSBWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N/c48-30-31-13-10-20-35(25-31)36-21-11-22-37(26-36)39-27-38-23-12-24-40-44(38)43(28-39)47-45(34-18-8-3-9-19-34)41(32-14-4-1-5-15-32)29-42(46(40)47)33-16-6-2-7-17-33/h1-29H.
What are the key properties of 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile?
3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile has a molecular weight of 607.76 g/mol, XLogP of 12.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,9,10-triphenylfluoranthen-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 166868435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).