3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile

C41H25N — CID 89027034

IUPAC3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccccc2-c2ccc3cc(-c4cc5ccc6ccccc6c5c5ccccc45)ccc3c2)c1
InChIInChI=1S/C41H25N/c42-26-27-8-7-10-31(22-27)35-11-3-4-12-36(35)32-19-17-30-24-33(20-18-29(30)23-32)40-25-34-21-16-28-9-1-2-13-37(28)41(34)39-15-6-5-14-38(39)40/h1-25H
InChIKeyNIFRMXCNHJIFGX-UHFFFAOYSA-N
MW531.66 g/mol
LogP11.17
Rot. Bonds3

About 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile

3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile (PubChem CID 89027034) has the molecular formula C41H25N and a molecular weight of 531.66 g/mol. Its IUPAC name is 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
PubChem CID89027034
Molecular FormulaC41H25N
Molecular Weight531.66 g/mol
Exact Mass531.20
IUPAC Name3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccccc2-c2ccc3cc(-c4cc5ccc6ccccc6c5c5ccccc45)ccc3c2)c1
InChIInChI=1S/C41H25N/c42-26-27-8-7-10-31(22-27)35-11-3-4-12-36(35)32-19-17-30-24-33(20-18-29(30)23-32)40-25-34-21-16-28-9-1-2-13-37(28)41(34)39-15-6-5-14-38(39)40/h1-25H
InChIKeyNIFRMXCNHJIFGX-UHFFFAOYSA-N
XLogP11.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;4-[3-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;4-[4-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile;5-[6-[2-(4-isocyanophenyl)phenyl]naphthalen-2-yl]benzo[c]phenanthrene;4-(8-phenylbenzo[c]phenanthren-5-yl)benzonitrile
CID 159499972
5-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[c]phenanthrene
CID 58037147
5-(7-benzo[c]phenanthren-5-ylnaphthalen-2-yl)benzo[c]phenanthrene
CID 123689290
3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzonitrile
CID 89026906
3-[6-[12-[4-(3-cyanophenyl)naphthalen-1-yl]chrysen-6-yl]naphthalen-2-yl]benzonitrile
CID 89036160
3-(6-naphtho[2,1-b][1]benzofuran-10-ylnaphthalen-2-yl)benzonitrile
CID 70847284
5-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]benzo[c]phenanthrene
CID 59622740
4-naphthalen-2-yl-9-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59638749
5-(3-naphthalen-2-ylphenyl)-8-(4-naphthalen-1-ylphenyl)benzo[c]phenanthrene
CID 59390472
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
8-naphthalen-2-yl-3-phenylbenzo[c]phenanthrene
CID 123277337
bis(5-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene);5-[3-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene;5-[4-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]phenanthrene
CID 160704726

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile (CID 89027034) is 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile is N#Cc1cccc(-c2ccccc2-c2ccc3cc(-c4cc5ccc6ccccc6c5c5ccccc45)ccc3c2)c1.
What is the InChIKey of 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile?
The InChIKey is NIFRMXCNHJIFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N/c42-26-27-8-7-10-31(22-27)35-11-3-4-12-36(35)32-19-17-30-24-33(20-18-29(30)23-32)40-25-34-21-16-28-9-1-2-13-37(28)41(34)39-15-6-5-14-38(39)40/h1-25H.
What are the key properties of 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile?
3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile has a molecular weight of 531.66 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-benzo[c]phenanthren-5-ylnaphthalen-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 89027034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).