(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine

C43H61N — CID 88530009

IUPAC(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine
SMILES[H]/N=C/CC(CCC1CCC(C2CCC(C3=C4C=CCCC4C4C=CCCC4=C3)=C3C=CCCC32)CC1)/C(=C/C)CCCCC
InChIInChI=1S/C43H61N/c1-3-5-6-13-32(4-2)33(28-29-44)23-20-31-21-24-34(25-22-31)37-26-27-42(40-18-11-9-17-39(37)40)43-30-35-14-7-8-15-36(35)38-16-10-12-19-41(38)43/h4,8,11-12,15,18-19,29-31,33-34,36-39,44H,3,5-7,9-10,13-14,16-17,20-28H2,1-2H3/b32-4+,44-29+
InChIKeyLPNKQSZEEXHEOG-OKERZSRKSA-N
MW591.97 g/mol
LogP12.60
Rot. Bonds12

About (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine

(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine (PubChem CID 88530009) has the molecular formula C43H61N and a molecular weight of 591.97 g/mol. Its IUPAC name is (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine.

Molecular Properties

Compound Name(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine
PubChem CID88530009
Molecular FormulaC43H61N
Molecular Weight591.97 g/mol
Exact Mass591.48
IUPAC Name(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine
SMILES[H]/N=C/CC(CCC1CCC(C2CCC(C3=C4C=CCCC4C4C=CCCC4=C3)=C3C=CCCC32)CC1)/C(=C/C)CCCCC
InChIInChI=1S/C43H61N/c1-3-5-6-13-32(4-2)33(28-29-44)23-20-31-21-24-34(25-22-31)37-26-27-42(40-18-11-9-17-39(37)40)43-30-35-14-7-8-15-36(35)38-16-10-12-19-41(38)43/h4,8,11-12,15,18-19,29-31,33-34,36-39,44H,3,5-7,9-10,13-14,16-17,20-28H2,1-2H3/b32-4+,44-29+
InChIKeyLPNKQSZEEXHEOG-OKERZSRKSA-N
XLogP12.60
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.97
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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'}

Analyze (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine?
The IUPAC name of (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine (CID 88530009) is (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine.
What is the SMILES notation for (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine?
The canonical SMILES for (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine is [H]/N=C/CC(CCC1CCC(C2CCC(C3=C4C=CCCC4C4C=CCCC4=C3)=C3C=CCCC32)CC1)/C(=C/C)CCCCC.
What is the InChIKey of (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine?
The InChIKey is LPNKQSZEEXHEOG-OKERZSRKSA-N. The full InChI is InChI=1S/C43H61N/c1-3-5-6-13-32(4-2)33(28-29-44)23-20-31-21-24-34(25-22-31)37-26-27-42(40-18-11-9-17-39(37)40)43-30-35-14-7-8-15-36(35)38-16-10-12-19-41(38)43/h4,8,11-12,15,18-19,29-31,33-34,36-39,44H,3,5-7,9-10,13-14,16-17,20-28H2,1-2H3/b32-4+,44-29+.
What are the key properties of (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine?
(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine has a molecular weight of 591.97 g/mol, XLogP of 12.60, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine is sourced from PubChem (CID 88530009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).