N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine

C55H70N2 — CID 88530124

About N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine

N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine (PubChem CID 88530124) has the molecular formula C55H70N2 and a molecular weight of 759.18 g/mol. Its IUPAC name is N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine.

Molecular Properties

• Compound Name: N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine
• PubChem CID: 88530124
• Molecular Formula: C55H70N2
• Molecular Weight: 759.18 g/mol
• Exact Mass: 758.55
• IUPAC Name: N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine
• SMILES: [H]/N=C/CCCCC1C=CC(C(CNC2C=CCC3CCCCC32)C2C=CC=C/C2=C(/C)C2C=CC(C3=CC4=C(CCCC4)C4C=CC=CC34)CC2)=C2C=CCCC21
• InChI: InChI=1S/C55H70N2/c1-38(39-29-31-42(32-30-39)53-36-43-18-5-6-22-46(43)50-26-12-13-27-51(50)53)44-20-8-10-24-48(44)54(37-57-55-28-15-19-40-17-4-7-23-47(40)55)52-34-33-41(16-3-2-14-35-56)45-21-9-11-25-49(45)52/h8,10-13,15,20,24-29,31,33-36,39-42,45,47-48,50-51,54-57H,2-7,9,14,16-19,21-23,30,32,37H2,1H3/b44-38+,56-35+
• InChIKey: GNGNXVFCJVSTOG-CROHZVLQSA-N
• XLogP: 13.80
• TPSA: 35.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.18
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine?

The IUPAC name of N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine (CID 88530124) is N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine.

What is the SMILES notation for N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine?

The canonical SMILES for N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine is [H]/N=C/CCCCC1C=CC(C(CNC2C=CCC3CCCCC32)C2C=CC=C/C2=C(/C)C2C=CC(C3=CC4=C(CCCC4)C4C=CC=CC34)CC2)=C2C=CCCC21.

What is the InChIKey of N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine?

The InChIKey is GNGNXVFCJVSTOG-CROHZVLQSA-N. The full InChI is InChI=1S/C55H70N2/c1-38(39-29-31-42(32-30-39)53-36-43-18-5-6-22-46(43)50-26-12-13-27-51(50)53)44-20-8-10-24-48(44)54(37-57-55-28-15-19-40-17-4-7-23-47(40)55)52-34-33-41(16-3-2-14-35-56)45-21-9-11-25-49(45)52/h8,10-13,15,20,24-29,31,33-36,39-42,45,47-48,50-51,54-57H,2-7,9,14,16-19,21-23,30,32,37H2,1H3/b44-38+,56-35+.

What are the key properties of N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine?

N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine has a molecular weight of 759.18 g/mol, XLogP of 13.80, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6E)-6-[1-[4-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)cyclohex-2-en-1-yl]ethylidene]cyclohexa-2,4-dien-1-yl]-2-[4-(5-iminopentyl)-4,4a,5,6-tetrahydronaphthalen-1-yl]ethyl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-amine is sourced from PubChem (CID 88530124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).