5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile

C30H25N3 — CID 146538602

IUPAC5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccccc3N3C4C=CC=CC4C4C=CCCC43)cc2)cn1
InChIInChI=1S/C30H25N3/c31-19-24-18-17-23(20-32-24)21-13-15-22(16-14-21)25-7-1-4-10-28(25)33-29-11-5-2-8-26(29)27-9-3-6-12-30(27)33/h1-5,7-11,13-18,20,26-27,29-30H,6,12H2
InChIKeyGFOKWDCMOCGTJE-UHFFFAOYSA-N
MW427.55 g/mol
LogP6.55
Rot. Bonds3

About 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile

5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile (PubChem CID 146538602) has the molecular formula C30H25N3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile
PubChem CID146538602
Molecular FormulaC30H25N3
Molecular Weight427.55 g/mol
Exact Mass427.20
IUPAC Name5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccccc3N3C4C=CC=CC4C4C=CCCC43)cc2)cn1
InChIInChI=1S/C30H25N3/c31-19-24-18-17-23(20-32-24)21-13-15-22(16-14-21)25-7-1-4-10-28(25)33-29-11-5-2-8-26(29)27-9-3-6-12-30(27)33/h1-5,7-11,13-18,20,26-27,29-30H,6,12H2
InChIKeyGFOKWDCMOCGTJE-UHFFFAOYSA-N
XLogP6.55
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile (CID 146538602) is 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2ccc(-c3ccccc3N3C4C=CC=CC4C4C=CCCC43)cc2)cn1.
What is the InChIKey of 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile?
The InChIKey is GFOKWDCMOCGTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3/c31-19-24-18-17-23(20-32-24)21-13-15-22(16-14-21)25-7-1-4-10-28(25)33-29-11-5-2-8-26(29)27-9-3-6-12-30(27)33/h1-5,7-11,13-18,20,26-27,29-30H,6,12H2.
What are the key properties of 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile?
5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile has a molecular weight of 427.55 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 146538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).