(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile

C21H19N — CID 125035566

IUPAC(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile
SMILESN#CC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]5[C@@H]3[C@H]3C1[C@H]1[C@@H](C7[C@@H]5[C@@H]6[C@@H]4C2[C@@H]51)[C@H]83
InChIInChI=1S/C21H19N/c22-1-21-18-12-6-3-2-4-8(6)14(18)16-10(4)11-5(2)9-7(3)13(12)19(21)15(9)17(11)20(16)21/h2-20H/t2?,3?,4?,5?,6-,7-,8-,9+,10+,11+,12-,13+,14-,15+,16-,17-,18?,19?,20?,21?/m0/s1
InChIKeyQGGQKBMCRNVFII-AKHPEMOOSA-N
MW285.39 g/mol
LogP2.35
Rot. Bonds

About (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile

(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile (PubChem CID 125035566) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile.

Molecular Properties

Compound Name(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile
PubChem CID125035566
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile
SMILESN#CC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]5[C@@H]3[C@H]3C1[C@H]1[C@@H](C7[C@@H]5[C@@H]6[C@@H]4C2[C@@H]51)[C@H]83
InChIInChI=1S/C21H19N/c22-1-21-18-12-6-3-2-4-8(6)14(18)16-10(4)11-5(2)9-7(3)13(12)19(21)15(9)17(11)20(16)21/h2-20H/t2?,3?,4?,5?,6-,7-,8-,9+,10+,11+,12-,13+,14-,15+,16-,17-,18?,19?,20?,21?/m0/s1
InChIKeyQGGQKBMCRNVFII-AKHPEMOOSA-N
XLogP2.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile?
The IUPAC name of (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile (CID 125035566) is (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile.
What is the SMILES notation for (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile?
The canonical SMILES for (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile is N#CC12C3[C@@H]4[C@@H]5C6C7C8[C@@H]5[C@@H]3[C@H]3C1[C@H]1[C@@H](C7[C@@H]5[C@@H]6[C@@H]4C2[C@@H]51)[C@H]83.
What is the InChIKey of (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile?
The InChIKey is QGGQKBMCRNVFII-AKHPEMOOSA-N. The full InChI is InChI=1S/C21H19N/c22-1-21-18-12-6-3-2-4-8(6)14(18)16-10(4)11-5(2)9-7(3)13(12)19(21)15(9)17(11)20(16)21/h2-20H/t2?,3?,4?,5?,6-,7-,8-,9+,10+,11+,12-,13+,14-,15+,16-,17-,18?,19?,20?,21?/m0/s1.
What are the key properties of (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile?
(3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile has a molecular weight of 285.39 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7S,8R,9R,10S,12S,13R,14R,18S,19S)-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carbonitrile is sourced from PubChem (CID 125035566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).