(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile

C25H19NO — CID 11824276

IUPAC(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@]1(c2ccccc2)C[C@]2(c3ccccc3)[C@H](C1=O)[C@@H]2c1ccccc1
InChIInChI=1S/C25H19NO/c26-17-24(19-12-6-2-7-13-19)16-25(20-14-8-3-9-15-20)21(22(25)23(24)27)18-10-4-1-5-11-18/h1-15,21-22H,16H2/t21-,22-,24+,25+/m0/s1
InChIKeyQGTJRMXDTQKYKH-ZCAIMPEWSA-N
MW349.43 g/mol
LogP4.77
Rot. Bonds3

About (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile

(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile (PubChem CID 11824276) has the molecular formula C25H19NO and a molecular weight of 349.43 g/mol. Its IUPAC name is (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile.

Molecular Properties

Compound Name(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile
PubChem CID11824276
Molecular FormulaC25H19NO
Molecular Weight349.43 g/mol
Exact Mass349.15
IUPAC Name(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile
SMILESN#C[C@@]1(c2ccccc2)C[C@]2(c3ccccc3)[C@H](C1=O)[C@@H]2c1ccccc1
InChIInChI=1S/C25H19NO/c26-17-24(19-12-6-2-7-13-19)16-25(20-14-8-3-9-15-20)21(22(25)23(24)27)18-10-4-1-5-11-18/h1-15,21-22H,16H2/t21-,22-,24+,25+/m0/s1
InChIKeyQGTJRMXDTQKYKH-ZCAIMPEWSA-N
XLogP4.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile?
The IUPAC name of (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile (CID 11824276) is (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile.
What is the SMILES notation for (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile?
The canonical SMILES for (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile is N#C[C@@]1(c2ccccc2)C[C@]2(c3ccccc3)[C@H](C1=O)[C@@H]2c1ccccc1.
What is the InChIKey of (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile?
The InChIKey is QGTJRMXDTQKYKH-ZCAIMPEWSA-N. The full InChI is InChI=1S/C25H19NO/c26-17-24(19-12-6-2-7-13-19)16-25(20-14-8-3-9-15-20)21(22(25)23(24)27)18-10-4-1-5-11-18/h1-15,21-22H,16H2/t21-,22-,24+,25+/m0/s1.
What are the key properties of (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile?
(1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R)-4-oxo-1,3,6-triphenylbicyclo[3.1.0]hexane-3-carbonitrile is sourced from PubChem (CID 11824276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).