cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine

C33H29N3 — CID 175237081

IUPACcinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine
SMILESC.[H]/N=C1\CC2=C(C=CCC2)c2ccc3cccc(-c4ccccc4)c3c21.c1ccc2nnccc2c1
InChIInChI=1S/C24H19N.C8H6N2.CH4/c25-22-15-18-9-4-5-11-19(18)21-14-13-17-10-6-12-20(23(17)24(21)22)16-7-2-1-3-8-16;1-2-4-8-7(3-1)5-6-9-10-8;/h1-3,5-8,10-14,25H,4,9,15H2;1-6H;1H4/b25-22+;;
InChIKeySIHLITUKSZHQHV-RAUWIDEGSA-N
MW467.62 g/mol
LogP8.65
Rot. Bonds1

About cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine

cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine (PubChem CID 175237081) has the molecular formula C33H29N3 and a molecular weight of 467.62 g/mol. Its IUPAC name is cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine.

Molecular Properties

Compound Namecinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine
PubChem CID175237081
Molecular FormulaC33H29N3
Molecular Weight467.62 g/mol
Exact Mass467.24
IUPAC Namecinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine
SMILESC.[H]/N=C1\CC2=C(C=CCC2)c2ccc3cccc(-c4ccccc4)c3c21.c1ccc2nnccc2c1
InChIInChI=1S/C24H19N.C8H6N2.CH4/c25-22-15-18-9-4-5-11-19(18)21-14-13-17-10-6-12-20(23(17)24(21)22)16-7-2-1-3-8-16;1-2-4-8-7(3-1)5-6-9-10-8;/h1-3,5-8,10-14,25H,4,9,15H2;1-6H;1H4/b25-22+;;
InChIKeySIHLITUKSZHQHV-RAUWIDEGSA-N
XLogP8.65
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.62
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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4-chloro-2-(4-phenylpiperazin-1-yl)-7,8-dihydro-6H-chrysen-5-one
CID 174510063
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Frequently Asked Questions

What is the IUPAC name of cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine?
The IUPAC name of cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine (CID 175237081) is cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine.
What is the SMILES notation for cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine?
The canonical SMILES for cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine is C.[H]/N=C1\CC2=C(C=CCC2)c2ccc3cccc(-c4ccccc4)c3c21.c1ccc2nnccc2c1.
What is the InChIKey of cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine?
The InChIKey is SIHLITUKSZHQHV-RAUWIDEGSA-N. The full InChI is InChI=1S/C24H19N.C8H6N2.CH4/c25-22-15-18-9-4-5-11-19(18)21-14-13-17-10-6-12-20(23(17)24(21)22)16-7-2-1-3-8-16;1-2-4-8-7(3-1)5-6-9-10-8;/h1-3,5-8,10-14,25H,4,9,15H2;1-6H;1H4/b25-22+;;.
What are the key properties of cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine?
cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine has a molecular weight of 467.62 g/mol, XLogP of 8.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cinnoline;methane;4-phenyl-7,8-dihydro-6H-chrysen-5-imine is sourced from PubChem (CID 175237081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).