5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine

C41H65N — CID 88529969

IUPAC5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine
SMILES[H]/N=C/CCCCC1C=CC(C2CCC(C3CCC(C4CC5CCC=CC5C5CCCCC45)CC3)C3CCCCC23)CC1
InChIInChI=1S/C41H65N/c42-27-9-1-2-10-29-17-19-30(20-18-29)35-25-26-36(39-15-6-5-14-38(35)39)31-21-23-32(24-22-31)41-28-33-11-3-4-12-34(33)37-13-7-8-16-40(37)41/h4,12,17,19,27,29-42H,1-3,5-11,13-16,18,20-26,28H2/b42-27+
InChIKeyNKHJZCNVKJCHJF-UUFNBZTESA-N
MW571.98 g/mol
LogP11.83
Rot. Bonds8

About 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine

5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine (PubChem CID 88529969) has the molecular formula C41H65N and a molecular weight of 571.98 g/mol. Its IUPAC name is 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine.

Molecular Properties

Compound Name5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine
PubChem CID88529969
Molecular FormulaC41H65N
Molecular Weight571.98 g/mol
Exact Mass571.51
IUPAC Name5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine
SMILES[H]/N=C/CCCCC1C=CC(C2CCC(C3CCC(C4CC5CCC=CC5C5CCCCC45)CC3)C3CCCCC23)CC1
InChIInChI=1S/C41H65N/c42-27-9-1-2-10-29-17-19-30(20-18-29)35-25-26-36(39-15-6-5-14-38(35)39)31-21-23-32(24-22-31)41-28-33-11-3-4-12-34(33)37-13-7-8-16-40(37)41/h4,12,17,19,27,29-42H,1-3,5-11,13-16,18,20-26,28H2/b42-27+
InChIKeyNKHJZCNVKJCHJF-UUFNBZTESA-N
XLogP11.83
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.98
LogP ≤ 511.83
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 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine?
The IUPAC name of 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine (CID 88529969) is 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine.
What is the SMILES notation for 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine?
The canonical SMILES for 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine is [H]/N=C/CCCCC1C=CC(C2CCC(C3CCC(C4CC5CCC=CC5C5CCCCC45)CC3)C3CCCCC23)CC1.
What is the InChIKey of 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine?
The InChIKey is NKHJZCNVKJCHJF-UUFNBZTESA-N. The full InChI is InChI=1S/C41H65N/c42-27-9-1-2-10-29-17-19-30(20-18-29)35-25-26-36(39-15-6-5-14-38(35)39)31-21-23-32(24-22-31)41-28-33-11-3-4-12-34(33)37-13-7-8-16-40(37)41/h4,12,17,19,27,29-42H,1-3,5-11,13-16,18,20-26,28H2/b42-27+.
What are the key properties of 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine?
5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine has a molecular weight of 571.98 g/mol, XLogP of 11.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-9-yl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]cyclohex-2-en-1-yl]pentan-1-imine is sourced from PubChem (CID 88529969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).