(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile

C24H16N2 — CID 101131434

IUPAC(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile
SMILESN#C[C@H]1c2ccccc2[C@@]2(C#N)c3c(cccc31)C[C@H]2c1ccccc1
InChIInChI=1S/C24H16N2/c25-14-20-18-10-4-5-12-21(18)24(15-26)22(16-7-2-1-3-8-16)13-17-9-6-11-19(20)23(17)24/h1-12,20,22H,13H2/t20-,22-,24+/m0/s1
InChIKeyASTNYOVYBXFHKN-ODGPQVTHSA-N
MW332.41 g/mol
LogP4.81
Rot. Bonds1

About (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile

(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile (PubChem CID 101131434) has the molecular formula C24H16N2 and a molecular weight of 332.41 g/mol. Its IUPAC name is (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile.

Molecular Properties

Compound Name(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile
PubChem CID101131434
Molecular FormulaC24H16N2
Molecular Weight332.41 g/mol
Exact Mass332.13
IUPAC Name(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile
SMILESN#C[C@H]1c2ccccc2[C@@]2(C#N)c3c(cccc31)C[C@H]2c1ccccc1
InChIInChI=1S/C24H16N2/c25-14-20-18-10-4-5-12-21(18)24(15-26)22(16-7-2-1-3-8-16)13-17-9-6-11-19(20)23(17)24/h1-12,20,22H,13H2/t20-,22-,24+/m0/s1
InChIKeyASTNYOVYBXFHKN-ODGPQVTHSA-N
XLogP4.81
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile?
The IUPAC name of (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile (CID 101131434) is (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile.
What is the SMILES notation for (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile?
The canonical SMILES for (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile is N#C[C@H]1c2ccccc2[C@@]2(C#N)c3c(cccc31)C[C@H]2c1ccccc1.
What is the InChIKey of (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile?
The InChIKey is ASTNYOVYBXFHKN-ODGPQVTHSA-N. The full InChI is InChI=1S/C24H16N2/c25-14-20-18-10-4-5-12-21(18)24(15-26)22(16-7-2-1-3-8-16)13-17-9-6-11-19(20)23(17)24/h1-12,20,22H,13H2/t20-,22-,24+/m0/s1.
What are the key properties of (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile?
(1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile has a molecular weight of 332.41 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,10bR)-1-phenyl-2,6-dihydro-1H-aceanthrylene-6,10b-dicarbonitrile is sourced from PubChem (CID 101131434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).