(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene

C46H65N — CID 88530063

IUPAC(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene
SMILESCCCCC(C)(CC)C1CCCC(/C2=C3\CCC=C\C3=C(C)/C(C)=C/C=C(/C3=CCCC=C3)CN(C3C=CC4CCC=CC4C3)C2)C1
InChIInChI=1S/C46H65N/c1-6-8-29-46(5,7-2)41-22-16-21-39(30-41)45-33-47(42-28-27-37-19-12-13-20-38(37)31-42)32-40(36-17-10-9-11-18-36)26-25-34(3)35(4)43-23-14-15-24-44(43)45/h10,13-14,17-18,20,23,25-28,37-39,41-42H,6-9,11-12,15-16,19,21-22,24,29-33H2,1-5H3/b34-25+,40-26+,43-35+,45-44+
InChIKeyUNUUTMJGMDSMDS-UAEABPELSA-N
MW632.03 g/mol
LogP12.74
Rot. Bonds8

About (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene

(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene (PubChem CID 88530063) has the molecular formula C46H65N and a molecular weight of 632.03 g/mol. Its IUPAC name is (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene.

Molecular Properties

Compound Name(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene
PubChem CID88530063
Molecular FormulaC46H65N
Molecular Weight632.03 g/mol
Exact Mass631.51
IUPAC Name(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene
SMILESCCCCC(C)(CC)C1CCCC(/C2=C3\CCC=C\C3=C(C)/C(C)=C/C=C(/C3=CCCC=C3)CN(C3C=CC4CCC=CC4C3)C2)C1
InChIInChI=1S/C46H65N/c1-6-8-29-46(5,7-2)41-22-16-21-39(30-41)45-33-47(42-28-27-37-19-12-13-20-38(37)31-42)32-40(36-17-10-9-11-18-36)26-25-34(3)35(4)43-23-14-15-24-44(43)45/h10,13-14,17-18,20,23,25-28,37-39,41-42H,6-9,11-12,15-16,19,21-22,24,29-33H2,1-5H3/b34-25+,40-26+,43-35+,45-44+
InChIKeyUNUUTMJGMDSMDS-UAEABPELSA-N
XLogP12.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.03
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene?
The IUPAC name of (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene (CID 88530063) is (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene.
What is the SMILES notation for (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene?
The canonical SMILES for (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene is CCCCC(C)(CC)C1CCCC(/C2=C3\CCC=C\C3=C(C)/C(C)=C/C=C(/C3=CCCC=C3)CN(C3C=CC4CCC=CC4C3)C2)C1.
What is the InChIKey of (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene?
The InChIKey is UNUUTMJGMDSMDS-UAEABPELSA-N. The full InChI is InChI=1S/C46H65N/c1-6-8-29-46(5,7-2)41-22-16-21-39(30-41)45-33-47(42-28-27-37-19-12-13-20-38(37)31-42)32-40(36-17-10-9-11-18-36)26-25-34(3)35(4)43-23-14-15-24-44(43)45/h10,13-14,17-18,20,23,25-28,37-39,41-42H,6-9,11-12,15-16,19,21-22,24,29-33H2,1-5H3/b34-25+,40-26+,43-35+,45-44+.
What are the key properties of (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene?
(1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene has a molecular weight of 632.03 g/mol, XLogP of 12.74, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,6Z,8E,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-6-cyclohexa-1,5-dien-1-yl-9,10-dimethyl-2-[3-(3-methylheptan-3-yl)cyclohexyl]-4-azabicyclo[9.4.0]pentadeca-1,6,8,10,12-pentaene is sourced from PubChem (CID 88530063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).