9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine

C45H61N — CID 88530105

IUPAC9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine
SMILES[H]/N=C/CCC(C)CCCCC(C)(CC)C1=CCC(C2=C3C=CCCC3C(C3=CCC(C4=C5C=CCCC5CC=C4)C=C3)CC2)C=C1
InChIInChI=1S/C45H61N/c1-4-45(3,31-10-9-13-33(2)14-12-32-46)38-27-25-37(26-28-38)42-30-29-41(43-18-7-8-19-44(42)43)36-23-21-35(22-24-36)40-20-11-16-34-15-5-6-17-39(34)40/h6,8,11,17,19-21,23-25,27-28,32-35,37,41,43,46H,4-5,7,9-10,12-16,18,22,26,29-31H2,1-3H3/b46-32+
InChIKeySJQZXLRXIAKENZ-LGDHCNBZSA-N
MW615.99 g/mol
LogP12.93
Rot. Bonds13

About 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine

9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine (PubChem CID 88530105) has the molecular formula C45H61N and a molecular weight of 615.99 g/mol. Its IUPAC name is 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine.

Molecular Properties

Compound Name9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine
PubChem CID88530105
Molecular FormulaC45H61N
Molecular Weight615.99 g/mol
Exact Mass615.48
IUPAC Name9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine
SMILES[H]/N=C/CCC(C)CCCCC(C)(CC)C1=CCC(C2=C3C=CCCC3C(C3=CCC(C4=C5C=CCCC5CC=C4)C=C3)CC2)C=C1
InChIInChI=1S/C45H61N/c1-4-45(3,31-10-9-13-33(2)14-12-32-46)38-27-25-37(26-28-38)42-30-29-41(43-18-7-8-19-44(42)43)36-23-21-35(22-24-36)40-20-11-16-34-15-5-6-17-39(34)40/h6,8,11,17,19-21,23-25,27-28,32-35,37,41,43,46H,4-5,7,9-10,12-16,18,22,26,29-31H2,1-3H3/b46-32+
InChIKeySJQZXLRXIAKENZ-LGDHCNBZSA-N
XLogP12.93
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.99
LogP ≤ 512.93
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'}

Analyze 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine?
The IUPAC name of 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine (CID 88530105) is 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine.
What is the SMILES notation for 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine?
The canonical SMILES for 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine is [H]/N=C/CCC(C)CCCCC(C)(CC)C1=CCC(C2=C3C=CCCC3C(C3=CCC(C4=C5C=CCCC5CC=C4)C=C3)CC2)C=C1.
What is the InChIKey of 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine?
The InChIKey is SJQZXLRXIAKENZ-LGDHCNBZSA-N. The full InChI is InChI=1S/C45H61N/c1-4-45(3,31-10-9-13-33(2)14-12-32-46)38-27-25-37(26-28-38)42-30-29-41(43-18-7-8-19-44(42)43)36-23-21-35(22-24-36)40-20-11-16-34-15-5-6-17-39(34)40/h6,8,11,17,19-21,23-25,27-28,32-35,37,41,43,46H,4-5,7,9-10,12-16,18,22,26,29-31H2,1-3H3/b46-32+.
What are the key properties of 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine?
9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine has a molecular weight of 615.99 g/mol, XLogP of 12.93, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-(4,4a,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,5-dien-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]-4,9-dimethylundecan-1-imine is sourced from PubChem (CID 88530105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).