2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile

C30H20N2 — CID 139977484

IUPAC2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2cccc3c(-c4cccc(CC#N)c4)c4ccccc4cc23)c1
InChIInChI=1S/C30H20N2/c31-16-14-21-6-3-9-23(18-21)26-12-5-13-28-29(26)20-24-8-1-2-11-27(24)30(28)25-10-4-7-22(19-25)15-17-32/h1-13,18-20H,14-15H2
InChIKeyGILOHZWGILETLQ-UHFFFAOYSA-N
MW408.50 g/mol
LogP7.46
Rot. Bonds4

About 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile

2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile (PubChem CID 139977484) has the molecular formula C30H20N2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile
PubChem CID139977484
Molecular FormulaC30H20N2
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC Name2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2cccc3c(-c4cccc(CC#N)c4)c4ccccc4cc23)c1
InChIInChI=1S/C30H20N2/c31-16-14-21-6-3-9-23(18-21)26-12-5-13-28-29(26)20-24-8-1-2-11-27(24)30(28)25-10-4-7-22(19-25)15-17-32/h1-13,18-20H,14-15H2
InChIKeyGILOHZWGILETLQ-UHFFFAOYSA-N
XLogP7.46
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-naphthalen-2-ylphenyl)acetonitrile
CID 118847574
10-naphthalen-2-yl-1-(4-phenylphenyl)anthracene
CID 173141630
2-naphthalen-1-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracene
CID 58323021
9-(4-naphthalen-1-ylphenyl)-10-(3-phenanthren-9-ylphenyl)anthracene
CID 58151254
1,10-dinaphthalen-1-ylanthracene
CID 58645117
9-(6-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene
CID 123682471
2,9-dinaphthalen-1-yl-10-(3-naphthalen-1-ylphenyl)anthracene
CID 58322939
9-(3-naphthalen-1-ylphenyl)-10-[4-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413134
9-[8-(3-phenanthren-9-ylphenyl)naphthalen-2-yl]-10-phenylanthracene
CID 144837293
3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-phenylphenanthrene
CID 140942160
9-naphthalen-1-yl-10-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]anthracene
CID 153466528
9,10-bis[3-(1-phenylnaphthalen-2-yl)phenyl]anthracene
CID 59413167

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile (CID 139977484) is 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile is N#CCc1cccc(-c2cccc3c(-c4cccc(CC#N)c4)c4ccccc4cc23)c1.
What is the InChIKey of 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile?
The InChIKey is GILOHZWGILETLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2/c31-16-14-21-6-3-9-23(18-21)26-12-5-13-28-29(26)20-24-8-1-2-11-27(24)30(28)25-10-4-7-22(19-25)15-17-32/h1-13,18-20H,14-15H2.
What are the key properties of 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile?
2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile has a molecular weight of 408.50 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-[3-(cyanomethyl)phenyl]anthracen-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 139977484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).