5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile

C42H24N4 — CID 126542126

IUPAC5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc(-c7cncc(C#N)c7)cc6)cc5c4c3)cc2)c1
InChIInChI=1S/C42H24N4/c43-21-27-17-35(25-45-23-27)31-9-5-29(6-10-31)33-13-15-39-37-3-1-2-4-38(37)40-16-14-34(20-42(40)41(39)19-33)30-7-11-32(12-8-30)36-18-28(22-44)24-46-26-36/h1-20,23-26H
InChIKeyYPBDAHZKCXRIEB-UHFFFAOYSA-N
MW584.68 g/mol
LogP10.35
Rot. Bonds4

About 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile

5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 126542126) has the molecular formula C42H24N4 and a molecular weight of 584.68 g/mol. Its IUPAC name is 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
PubChem CID126542126
Molecular FormulaC42H24N4
Molecular Weight584.68 g/mol
Exact Mass584.20
IUPAC Name5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc(-c7cncc(C#N)c7)cc6)cc5c4c3)cc2)c1
InChIInChI=1S/C42H24N4/c43-21-27-17-35(25-45-23-27)31-9-5-29(6-10-31)33-13-15-39-37-3-1-2-4-38(37)40-16-14-34(20-42(40)41(39)19-33)30-7-11-32(12-8-30)36-18-28(22-44)24-46-26-36/h1-20,23-26H
InChIKeyYPBDAHZKCXRIEB-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

5-[4-(8-phenyldibenzothiophen-2-yl)phenyl]pyridine-3-carbonitrile
CID 118397183
5-[7-(5-cyano-3-pyridinyl)dibenzofuran-3-yl]pyridine-3-carbonitrile
CID 118397843
5-[4-[10-[6-(5-cyano-3-pyridinyl)pyridazin-3-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 126541950
5-[3-[12-[3-(5-cyano-3-pyridinyl)phenyl]tetracen-5-yl]phenyl]pyridine-3-carbonitrile
CID 126542142
5-[4-[10-[10-[4-(5-isocyano-3-pyridinyl)phenyl]anthracen-9-yl]anthracen-9-yl]phenyl]pyridine-3-carbonitrile
CID 140768976
5-[4-[5-[4-(5-cyano-3-pyridinyl)phenyl]-7-phenylbenzo[g]carbazol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397694
5-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]pyridine-3-carbonitrile
CID 126502531
5-(3-chlorophenyl)pyridine-3-carbonitrile
CID 71303498
5-[3,5-di(carbazol-9-yl)phenyl]pyridine-3-carbonitrile
CID 132545702
5-[6-(7-phenyldibenzothiophen-3-yl)-2-pyridinyl]pyridine-3-carbonitrile
CID 118397898
5-[15-(5-cyano-3-pyridinyl)-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]pyridine-3-carbonitrile
CID 118398217
5-[3-(6,9,9-triphenylfluoren-3-yl)phenyl]pyridine-3-carbonitrile
CID 118397562

Frequently Asked Questions

What is the IUPAC name of 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile (CID 126542126) is 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc(-c3ccc4c5ccccc5c5ccc(-c6ccc(-c7cncc(C#N)c7)cc6)cc5c4c3)cc2)c1.
What is the InChIKey of 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile?
The InChIKey is YPBDAHZKCXRIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4/c43-21-27-17-35(25-45-23-27)31-9-5-29(6-10-31)33-13-15-39-37-3-1-2-4-38(37)40-16-14-34(20-42(40)41(39)19-33)30-7-11-32(12-8-30)36-18-28(22-44)24-46-26-36/h1-20,23-26H.
What are the key properties of 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile?
5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-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 5-[4-[11-[4-(5-cyano-3-pyridinyl)phenyl]triphenylen-2-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 126542126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).