5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine

C47H59N — CID 88530134

IUPAC5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine
SMILESCC1=CCC(C(N)CCCCC2=CCC(C3=C4C=CC=CC4C(C4=CC(C5CC=CCC5)CC(C5=CC=CCC5)=C4)CC3)C=C2)C=CC1
InChIInChI=1S/C47H59N/c1-34-13-12-19-39(26-23-34)47(48)22-11-8-14-35-24-27-38(28-25-35)43-29-30-44(46-21-10-9-20-45(43)46)42-32-40(36-15-4-2-5-16-36)31-41(33-42)37-17-6-3-7-18-37/h2-4,6,9-10,12,15,19-21,23-25,27,32-33,37-39,41,44,46-47H,5,7-8,11,13-14,16-18,22,26,28-31,48H2,1H3
InChIKeyRAURHIAUYZTTRM-UHFFFAOYSA-N
MW638.00 g/mol
LogP12.24
Rot. Bonds10

About 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine

5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine (PubChem CID 88530134) has the molecular formula C47H59N and a molecular weight of 638.00 g/mol. Its IUPAC name is 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine.

Molecular Properties

Compound Name5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine
PubChem CID88530134
Molecular FormulaC47H59N
Molecular Weight638.00 g/mol
Exact Mass637.46
IUPAC Name5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine
SMILESCC1=CCC(C(N)CCCCC2=CCC(C3=C4C=CC=CC4C(C4=CC(C5CC=CCC5)CC(C5=CC=CCC5)=C4)CC3)C=C2)C=CC1
InChIInChI=1S/C47H59N/c1-34-13-12-19-39(26-23-34)47(48)22-11-8-14-35-24-27-38(28-25-35)43-29-30-44(46-21-10-9-20-45(43)46)42-32-40(36-15-4-2-5-16-36)31-41(33-42)37-17-6-3-7-18-37/h2-4,6,9-10,12,15,19-21,23-25,27,32-33,37-39,41,44,46-47H,5,7-8,11,13-14,16-18,22,26,28-31,48H2,1H3
InChIKeyRAURHIAUYZTTRM-UHFFFAOYSA-N
XLogP12.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.00
LogP ≤ 512.24
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-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine?
The IUPAC name of 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine (CID 88530134) is 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine.
What is the SMILES notation for 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine?
The canonical SMILES for 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine is CC1=CCC(C(N)CCCCC2=CCC(C3=C4C=CC=CC4C(C4=CC(C5CC=CCC5)CC(C5=CC=CCC5)=C4)CC3)C=C2)C=CC1.
What is the InChIKey of 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine?
The InChIKey is RAURHIAUYZTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N/c1-34-13-12-19-39(26-23-34)47(48)22-11-8-14-35-24-27-38(28-25-35)43-29-30-44(46-21-10-9-20-45(43)46)42-32-40(36-15-4-2-5-16-36)31-41(33-42)37-17-6-3-7-18-37/h2-4,6,9-10,12,15,19-21,23-25,27,32-33,37-39,41,44,46-47H,5,7-8,11,13-14,16-18,22,26,28-31,48H2,1H3.
What are the key properties of 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine?
5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine has a molecular weight of 638.00 g/mol, XLogP of 12.24, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(5-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-1-(5-methylcyclohepta-2,5-dien-1-yl)pentan-1-amine is sourced from PubChem (CID 88530134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).