3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine

C35H47N — CID 67951716

IUPAC3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine
SMILESC1=CC2C(=CC(C3CC=C(C4=C5C=CCCC5C(C5C=CCNC5)CC4)CC3)C3CCCCC23)CC1
InChIInChI=1S/C35H47N/c1-2-10-28-26(8-1)22-35(34-14-6-5-11-31(28)34)25-17-15-24(16-18-25)29-19-20-30(27-9-7-21-36-23-27)33-13-4-3-12-32(29)33/h2-3,7,9-10,12,15,22,25,27-28,30-31,33-36H,1,4-6,8,11,13-14,16-21,23H2
InChIKeySSJGENKTOAUAHB-UHFFFAOYSA-N
MW481.77 g/mol
LogP8.49
Rot. Bonds3

About 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine

3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine (PubChem CID 67951716) has the molecular formula C35H47N and a molecular weight of 481.77 g/mol. Its IUPAC name is 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine
PubChem CID67951716
Molecular FormulaC35H47N
Molecular Weight481.77 g/mol
Exact Mass481.37
IUPAC Name3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine
SMILESC1=CC2C(=CC(C3CC=C(C4=C5C=CCCC5C(C5C=CCNC5)CC4)CC3)C3CCCCC23)CC1
InChIInChI=1S/C35H47N/c1-2-10-28-26(8-1)22-35(34-14-6-5-11-31(28)34)25-17-15-24(16-18-25)29-19-20-30(27-9-7-21-36-23-27)33-13-4-3-12-32(29)33/h2-3,7,9-10,12,15,22,25,27-28,30-31,33-36H,1,4-6,8,11,13-14,16-21,23H2
InChIKeySSJGENKTOAUAHB-UHFFFAOYSA-N
XLogP8.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine (CID 67951716) is 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine is C1=CC2C(=CC(C3CC=C(C4=C5C=CCCC5C(C5C=CCNC5)CC4)CC3)C3CCCCC23)CC1.
What is the InChIKey of 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine?
The InChIKey is SSJGENKTOAUAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N/c1-2-10-28-26(8-1)22-35(34-14-6-5-11-31(28)34)25-17-15-24(16-18-25)29-19-20-30(27-9-7-21-36-23-27)33-13-4-3-12-32(29)33/h2-3,7,9-10,12,15,22,25,27-28,30-31,33-36H,1,4-6,8,11,13-14,16-21,23H2.
What are the key properties of 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine?
3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine has a molecular weight of 481.77 g/mol, XLogP of 8.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,2,4a,4b,5,6,7,8,8a,9-decahydrophenanthren-9-yl)cyclohexen-1-yl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 67951716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).