3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane

C28H39N — CID 145442998

IUPAC3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane
SMILESCC.CC1CCC2C(CCC3C2CCC2(C)C(c4cccc(C#N)c4)=CCC32)C1
InChIInChI=1S/C26H33N.C2H6/c1-17-6-8-21-19(14-17)7-9-23-22(21)12-13-26(2)24(10-11-25(23)26)20-5-3-4-18(15-20)16-27;1-2/h3-5,10,15,17,19,21-23,25H,6-9,11-14H2,1-2H3;1-2H3
InChIKeyMQIGUZLFLGBLRS-UHFFFAOYSA-N
MW389.63 g/mol
LogP7.87
Rot. Bonds1

About 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane

3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane (PubChem CID 145442998) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane.

Molecular Properties

Compound Name3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane
PubChem CID145442998
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane
SMILESCC.CC1CCC2C(CCC3C2CCC2(C)C(c4cccc(C#N)c4)=CCC32)C1
InChIInChI=1S/C26H33N.C2H6/c1-17-6-8-21-19(14-17)7-9-23-22(21)12-13-26(2)24(10-11-25(23)26)20-5-3-4-18(15-20)16-27;1-2/h3-5,10,15,17,19,21-23,25H,6-9,11-14H2,1-2H3;1-2H3
InChIKeyMQIGUZLFLGBLRS-UHFFFAOYSA-N
XLogP7.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane with MolForge

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Related Compounds

3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthrene
CID 145443059
3-[1-[(1S,12aS)-8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl]ethylamino]benzonitrile
CID 155752593
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
CID 171642821
4-[1-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethylamino]benzonitrile
CID 146659464
(3R,5R,8R,9R,10S,13S,14S)-3,13-dimethyl-17-(4-methylphenyl)-2,4,5,6,7,8,9,10,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134175728
3,13-dimethyl-17-phenyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 145443114
7-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
CID 74944161
ethane;(17Z)-17-ethylidene-3,13-dimethyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142612946
6-(13-methyl-3-pyrrolidin-1-yl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)isoquinoline
CID 74944162
8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-one
CID 163383803
1-[[[(3S,5R,8R,9R,10S,13S,14S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]sulfonimidoyl]methyl]pyrazole-4-carbonitrile
CID 155395278
8,15-dimethylpentacyclo[9.8.0.02,8.04,6.012,17]nonadecane;ethane;1-(2-oxoethyl)pyrazole-4-carbonitrile
CID 163383794

Frequently Asked Questions

What is the IUPAC name of 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane?
The IUPAC name of 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane (CID 145442998) is 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane.
What is the SMILES notation for 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane?
The canonical SMILES for 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane is CC.CC1CCC2C(CCC3C2CCC2(C)C(c4cccc(C#N)c4)=CCC32)C1.
What is the InChIKey of 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane?
The InChIKey is MQIGUZLFLGBLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N.C2H6/c1-17-6-8-21-19(14-17)7-9-23-22(21)12-13-26(2)24(10-11-25(23)26)20-5-3-4-18(15-20)16-27;1-2/h3-5,10,15,17,19,21-23,25H,6-9,11-14H2,1-2H3;1-2H3.
What are the key properties of 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane?
3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane has a molecular weight of 389.63 g/mol, XLogP of 7.87, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15-tetradecahydrocyclopenta[a]phenanthren-17-yl)benzonitrile;ethane is sourced from PubChem (CID 145442998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).