2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile

C42H24N4 — CID 118398063

IUPAC2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6cc(C#N)ccn6)c5)cc4c4ccccc34)c2)c1
InChIInChI=1S/C42H24N4/c43-25-27-15-17-45-41(19-27)31-9-5-7-29(21-31)37-23-40-36-14-4-2-12-34(36)38(24-39(40)35-13-3-1-11-33(35)37)30-8-6-10-32(22-30)42-20-28(26-44)16-18-46-42/h1-24H
InChIKeyBKZGSGTUHUFCIU-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.35
Rot. Bonds4

About 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile

2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 118398063) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile
PubChem CID118398063
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6cc(C#N)ccn6)c5)cc4c4ccccc34)c2)c1
InChIInChI=1S/C42H24N4/c43-25-27-15-17-45-41(19-27)31-9-5-7-29(21-31)37-23-40-36-14-4-2-12-34(36)38(24-39(40)35-13-3-1-11-33(35)37)30-8-6-10-32(22-30)42-20-28(26-44)16-18-46-42/h1-24H
InChIKeyBKZGSGTUHUFCIU-UHFFFAOYSA-N
XLogP10.35
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[3-(4-cyano-2-pyridinyl)phenyl]-2,3-diphenylnaphthalen-1-yl]phenyl]pyridine-4-carbonitrile
CID 118397675
2-[3-(2-carbazol-9-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146543414
2-[3-(7-phenylbenzo[c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 118397516
2-[3-[15-[3-(4-isocyano-2-pyridinyl)phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-4-carbonitrile
CID 140769347
2-(3-methylphenyl)pyridine-4-carbonitrile
CID 102306874
4-[3-[12-[3-(4-cyanophenyl)phenyl]chrysen-6-yl]phenyl]benzonitrile
CID 89036157
2-[3-[2-(10-phenylphenazin-5-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146542824
2-[3-(2-phenoxazin-10-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146542742
2-[4-[10-[4-(4-cyano-2-pyridinyl)phenyl]-3-phenylanthracen-9-yl]phenyl]pyridine-4-carbonitrile
CID 126541941
2-pyren-2-ylpyridine-4-carbonitrile
CID 118397173
2-(8-phenyldibenzofuran-2-yl)pyridine-4-carbonitrile
CID 118397985
2-[7-(4-cyano-2-pyridinyl)pyren-2-yl]pyridine-4-carbonitrile
CID 118398062

Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile (CID 118398063) is 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile is N#Cc1ccnc(-c2cccc(-c3cc4c5ccccc5c(-c5cccc(-c6cc(C#N)ccn6)c5)cc4c4ccccc34)c2)c1.
What is the InChIKey of 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is BKZGSGTUHUFCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c43-25-27-15-17-45-41(19-27)31-9-5-7-29(21-31)37-23-40-36-14-4-2-12-34(36)38(24-39(40)35-13-3-1-11-33(35)37)30-8-6-10-32(22-30)42-20-28(26-44)16-18-46-42/h1-24H.
What are the key properties of 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile?
2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 584.68 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-[3-(4-cyano-2-pyridinyl)phenyl]chrysen-6-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 118398063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).