5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine

C49H71N — CID 67951462

IUPAC5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine
SMILESNCCCCCC1=CCC(C2CCC(C3C=CC(C4CC(C5=CCCC=C5)CC(C5=CC=CCC5)C4)C4C=CCCC34)CC2)C2CCCCC12
InChIInChI=1S/C49H71N/c50-31-13-3-8-18-37-27-28-44(47-20-10-9-19-43(37)47)38-23-25-39(26-24-38)45-29-30-46(49-22-12-11-21-48(45)49)42-33-40(35-14-4-1-5-15-35)32-41(34-42)36-16-6-2-7-17-36/h1,4,6,12,14,16-17,22,27,29-30,38-49H,2-3,5,7-11,13,15,18-21,23-26,28,31-34,50H2
InChIKeyPBKFPHYBGCAGLV-UHFFFAOYSA-N
MW674.11 g/mol
LogP13.03
Rot. Bonds10

About 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine

5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine (PubChem CID 67951462) has the molecular formula C49H71N and a molecular weight of 674.11 g/mol. Its IUPAC name is 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine
PubChem CID67951462
Molecular FormulaC49H71N
Molecular Weight674.11 g/mol
Exact Mass673.56
IUPAC Name5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine
SMILESNCCCCCC1=CCC(C2CCC(C3C=CC(C4CC(C5=CCCC=C5)CC(C5=CC=CCC5)C4)C4C=CCCC34)CC2)C2CCCCC12
InChIInChI=1S/C49H71N/c50-31-13-3-8-18-37-27-28-44(47-20-10-9-19-43(37)47)38-23-25-39(26-24-38)45-29-30-46(49-22-12-11-21-48(45)49)42-33-40(35-14-4-1-5-15-35)32-41(34-42)36-16-6-2-7-17-36/h1,4,6,12,14,16-17,22,27,29-30,38-49H,2-3,5,7-11,13,15,18-21,23-26,28,31-34,50H2
InChIKeyPBKFPHYBGCAGLV-UHFFFAOYSA-N
XLogP13.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.11
LogP ≤ 513.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine?
The IUPAC name of 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine (CID 67951462) is 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine.
What is the SMILES notation for 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine?
The canonical SMILES for 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine is NCCCCCC1=CCC(C2CCC(C3C=CC(C4CC(C5=CCCC=C5)CC(C5=CC=CCC5)C4)C4C=CCCC34)CC2)C2CCCCC12.
What is the InChIKey of 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine?
The InChIKey is PBKFPHYBGCAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H71N/c50-31-13-3-8-18-37-27-28-44(47-20-10-9-19-43(37)47)38-23-25-39(26-24-38)45-29-30-46(49-22-12-11-21-48(45)49)42-33-40(35-14-4-1-5-15-35)32-41(34-42)36-16-6-2-7-17-36/h1,4,6,12,14,16-17,22,27,29-30,38-49H,2-3,5,7-11,13,15,18-21,23-26,28,31-34,50H2.
What are the key properties of 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine?
5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine has a molecular weight of 674.11 g/mol, XLogP of 13.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohexa-1,5-dien-1-ylcyclohexyl)-1,4,4a,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]pentan-1-amine is sourced from PubChem (CID 67951462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).