buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

C27H41N — CID 143827590

About buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine

buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (PubChem CID 143827590) has the molecular formula C27H41N and a molecular weight of 379.63 g/mol. Its IUPAC name is buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

Molecular Properties

• Compound Name: buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
• PubChem CID: 143827590
• Molecular Formula: C27H41N
• Molecular Weight: 379.63 g/mol
• Exact Mass: 379.32
• IUPAC Name: buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine
• SMILES: C=CC=C.[H]/N=C1/C=C2CC(C=C)C3C(CCC4(CC)C(CC)CCC34)C2CC1
• InChI: InChI=1S/C23H35N.C4H6/c1-4-15-13-16-14-18(24)8-9-19(16)20-11-12-23(6-3)17(5-2)7-10-21(23)22(15)20;1-3-4-2/h4,14-15,17,19-22,24H,1,5-13H2,2-3H3;3-4H,1-2H2/b24-18+
• InChIKey: HCRJFAJOIVCNRB-NDUABGMUSA-N
• XLogP: 7.77
• TPSA: 23.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.63
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

The IUPAC name of buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine (CID 143827590) is buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine.

What is the SMILES notation for buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

The canonical SMILES for buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is C=CC=C.[H]/N=C1/C=C2CC(C=C)C3C(CCC4(CC)C(CC)CCC34)C2CC1.

What is the InChIKey of buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

The InChIKey is HCRJFAJOIVCNRB-NDUABGMUSA-N. The full InChI is InChI=1S/C23H35N.C4H6/c1-4-15-13-16-14-18(24)8-9-19(16)20-11-12-23(6-3)17(5-2)7-10-21(23)22(15)20;1-3-4-2/h4,14-15,17,19-22,24H,1,5-13H2,2-3H3;3-4H,1-2H2/b24-18+;.

What are the key properties of buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine?

buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine has a molecular weight of 379.63 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;7-ethenyl-13,17-diethyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-imine is sourced from PubChem (CID 143827590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).