3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C34H40N2O — CID 5087292

About 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 5087292) has the molecular formula C34H40N2O and a molecular weight of 492.71 g/mol. Its IUPAC name is 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 5087292
• Molecular Formula: C34H40N2O
• Molecular Weight: 492.71 g/mol
• Exact Mass: 492.31
• IUPAC Name: 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CC12CCC3C(CCC4CC(=NN=Cc5c6ccccc6cc6ccccc56)CCC43C)C1CCC2O
• InChI: InChI=1S/C34H40N2O/c1-33-17-15-25(20-24(33)11-12-28-30-13-14-32(37)34(30,2)18-16-31(28)33)36-35-21-29-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)29/h3-10,19,21,24,28,30-32,37H,11-18,20H2,1-2H3
• InChIKey: NAFMOWFIZNYXPG-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 44.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.71
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 5087292) is 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is CC12CCC3C(CCC4CC(=NN=Cc5c6ccccc6cc6ccccc56)CCC43C)C1CCC2O.

What is the InChIKey of 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is NAFMOWFIZNYXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O/c1-33-17-15-25(20-24(33)11-12-28-30-13-14-32(37)34(30,2)18-16-31(28)33)36-35-21-29-26-9-5-3-7-22(26)19-23-8-4-6-10-27(23)29/h3-10,19,21,24,28,30-32,37H,11-18,20H2,1-2H3.

What are the key properties of 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?

3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 492.71 g/mol, XLogP of 8.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(anthracen-9-ylmethylidenehydrazinylidene)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 5087292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).