1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole

C65H74N2 — CID 90988611

About 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole

1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole (PubChem CID 90988611) has the molecular formula C65H74N2 and a molecular weight of 883.32 g/mol. Its IUPAC name is 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole.

Molecular Properties

• Compound Name: 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole
• PubChem CID: 90988611
• Molecular Formula: C65H74N2
• Molecular Weight: 883.32 g/mol
• Exact Mass: 882.59
• IUPAC Name: 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole
• SMILES: CCC1(CC)c2cc(C=CC3=CCC4C(C=CC5CC(C6N=CC7=CCCC=C76)CCC54)C3)ccc2C2CCC(C=CC3=CC4=C(CC3)C3C=CC(C5C=NC6CC=CCC65)CC3C=C4)=CC21
• InChI: InChI=1S/C65H74N2/c1-3-65(4-2)61-35-43(15-13-41-17-27-52-45(33-41)21-23-47-37-49(25-31-54(47)52)60-40-66-63-12-8-7-11-59(60)63)19-29-57(61)58-30-20-44(36-62(58)65)16-14-42-18-28-53-46(34-42)22-24-48-38-50(26-32-55(48)53)64-56-10-6-5-9-51(56)39-67-64/h7-10,13-16,18,20-25,30-31,33,35-36,39-40,46-50,53-55,57,59-61,63-64H,3-6,11-12,17,19,26-29,32,34,37-38H2,1-2H3
• InChIKey: SHRQIMHIIHTFPA-UHFFFAOYSA-N
• XLogP: 15.83
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.32
LogP ≤ 5	15.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole?

The IUPAC name of 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole (CID 90988611) is 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole.

What is the SMILES notation for 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole?

The canonical SMILES for 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole is CCC1(CC)c2cc(C=CC3=CCC4C(C=CC5CC(C6N=CC7=CCCC=C76)CCC54)C3)ccc2C2CCC(C=CC3=CC4=C(CC3)C3C=CC(C5C=NC6CC=CCC65)CC3C=C4)=CC21.

What is the InChIKey of 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole?

The InChIKey is SHRQIMHIIHTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74N2/c1-3-65(4-2)61-35-43(15-13-41-17-27-52-45(33-41)21-23-47-37-49(25-31-54(47)52)60-40-66-63-12-8-7-11-59(60)63)19-29-57(61)58-30-20-44(36-62(58)65)16-14-42-18-28-53-46(34-42)22-24-48-38-50(26-32-55(48)53)64-56-10-6-5-9-51(56)39-67-64/h7-10,13-16,18,20-25,30-31,33,35-36,39-40,46-50,53-55,57,59-61,63-64H,3-6,11-12,17,19,26-29,32,34,37-38H2,1-2H3.

What are the key properties of 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole?

1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole has a molecular weight of 883.32 g/mol, XLogP of 15.83, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[2-[7-[2-[7-(3a,4,7,7a-tetrahydro-3H-indol-3-yl)-3,4,4b,7,8,8a-hexahydrophenanthren-2-yl]ethenyl]-9,9-diethyl-4b,5,6,8a-tetrahydrofluoren-2-yl]ethenyl]-1,2,3,4,4a,4b,5,8,8a,10a-decahydrophenanthren-2-yl]-5,6-dihydro-1H-isoindole is sourced from PubChem (CID 90988611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).