2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile

C28H41N — CID 146374322

About 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile

2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile (PubChem CID 146374322) has the molecular formula C28H41N and a molecular weight of 391.64 g/mol. Its IUPAC name is 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile.

Molecular Properties

• Compound Name: 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile
• PubChem CID: 146374322
• Molecular Formula: C28H41N
• Molecular Weight: 391.64 g/mol
• Exact Mass: 391.32
• IUPAC Name: 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile
• SMILES: C=C(C#N)CCC(C)C1CCC2C3C(C)CC4=CC(=C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C28H41N/c1-18-11-13-27(5)22(15-18)16-21(4)26-24-10-9-23(20(3)8-7-19(2)17-29)28(24,6)14-12-25(26)27/h15,20-21,23-26H,1-2,7-14,16H2,3-6H3
• InChIKey: VJFCVNZBUHWINR-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.64
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile?

The IUPAC name of 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile (CID 146374322) is 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile.

What is the SMILES notation for 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile?

The canonical SMILES for 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile is C=C(C#N)CCC(C)C1CCC2C3C(C)CC4=CC(=C)CCC4(C)C3CCC12C.

What is the InChIKey of 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile?

The InChIKey is VJFCVNZBUHWINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N/c1-18-11-13-27(5)22(15-18)16-21(4)26-24-10-9-23(20(3)8-7-19(2)17-29)28(24,6)14-12-25(26)27/h15,20-21,23-26H,1-2,7-14,16H2,3-6H3.

What are the key properties of 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile?

2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile has a molecular weight of 391.64 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylidene-5-(7,10,13-trimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)hexanenitrile is sourced from PubChem (CID 146374322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).