(4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine

C58H83N — CID 88529973

IUPAC(4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
SMILESCCCCCCC(C)C1=CCC(C2=CC=C3/C(C)=C4/C=CCC/C4=C(\C4=CC(C5CCCCC5)CC(C5CCCCC5)C4)CN(C4/C=C\CCC/C=C\CC4)C3C2)C=C1
InChIInChI=1S/C58H83N/c1-4-5-6-14-23-43(2)45-32-34-48(35-33-45)49-36-37-55-44(3)54-30-21-22-31-56(54)57(42-59(58(55)41-49)53-28-19-10-8-7-9-11-20-29-53)52-39-50(46-24-15-12-16-25-46)38-51(40-52)47-26-17-13-18-27-47/h8,10,20-21,29-30,32-34,36-37,39,43,46-48,50-51,53,58H,4-7,9,11-19,22-28,31,35,38,40-42H2,1-3H3/b10-8-,29-20-,54-44-,57-56+
InChIKeyVRXBYDICYSWHRP-IFXUDSGVSA-N
MW794.31 g/mol
LogP16.56
Rot. Bonds11

About (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine

(4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine (PubChem CID 88529973) has the molecular formula C58H83N and a molecular weight of 794.31 g/mol. Its IUPAC name is (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine.

Molecular Properties

Compound Name(4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
PubChem CID88529973
Molecular FormulaC58H83N
Molecular Weight794.31 g/mol
Exact Mass793.65
IUPAC Name(4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
SMILESCCCCCCC(C)C1=CCC(C2=CC=C3/C(C)=C4/C=CCC/C4=C(\C4=CC(C5CCCCC5)CC(C5CCCCC5)C4)CN(C4/C=C\CCC/C=C\CC4)C3C2)C=C1
InChIInChI=1S/C58H83N/c1-4-5-6-14-23-43(2)45-32-34-48(35-33-45)49-36-37-55-44(3)54-30-21-22-31-56(54)57(42-59(58(55)41-49)53-28-19-10-8-7-9-11-20-29-53)52-39-50(46-24-15-12-16-25-46)38-51(40-52)47-26-17-13-18-27-47/h8,10,20-21,29-30,32-34,36-37,39,43,46-48,50-51,53,58H,4-7,9,11-19,22-28,31,35,38,40-42H2,1-3H3/b10-8-,29-20-,54-44-,57-56+
InChIKeyVRXBYDICYSWHRP-IFXUDSGVSA-N
XLogP16.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.31
LogP ≤ 516.56
H-Bond Donors ≤ 50
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 (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine with MolForge

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Related Compounds

(2S)-2-[(4aE,12Z)-12-(1,2,3,4,4b,8a-hexahydrophenanthren-9-yl)-10-[(2Z)-1-cyclohexylpenta-2,4-dienyl]-5-methyl-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocin-8-yl]butan-1-amine
CID 88530231
(Z)-1-[(10E)-4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-(3-cyclohex-2-en-1-yl-5-cyclohex-3-en-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-10,12-dien-6-yl]-6-propyldec-2-en-5-amine
CID 67951494
1-cyclopentyl-3-(4-heptan-2-ylcyclohexyl)cyclohexane
CID 163605877
(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene
CID 144601033
10-cyclohex-2-en-1-yl-12-cyclohexyl-5-methyl-8-(5-methylpyrrolidin-3-yl)-2,3,4,4a,5,5a,6,9,9a,11,12,12a-dodecahydro-1H-benzo[d][1]benzazocine
CID 67951520
3-[2-(1,4-dihydroxynon-2-enyl)cyclopropyl]cyclonon-5-en-1-one
CID 163110898
1,2-diisocyanodecylcyclohexane
CID 150165394
3-heptan-2-yl-1,6-dimethylcyclohexa-2,4-dien-1-ol
CID 151332612
5-heptan-2-yl-2-methyl-2,3-dihydropyridine
CID 166963520
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;cyclopentane;hexane;propane
CID 173273683
tributyl(cyclohexyloxy)phosphanium
CID 23415292
2-[2-[7-(4-cyclohexylcyclohexyl)-1,2,3,4,4a,5,6,8a-octahydronaphthalen-2-yl]propyl]cyclohexan-1-amine
CID 174180345

Frequently Asked Questions

What is the IUPAC name of (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The IUPAC name of (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine (CID 88529973) is (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine.
What is the SMILES notation for (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The canonical SMILES for (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine is CCCCCCC(C)C1=CCC(C2=CC=C3/C(C)=C4/C=CCC/C4=C(\C4=CC(C5CCCCC5)CC(C5CCCCC5)C4)CN(C4/C=C\CCC/C=C\CC4)C3C2)C=C1.
What is the InChIKey of (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The InChIKey is VRXBYDICYSWHRP-IFXUDSGVSA-N. The full InChI is InChI=1S/C58H83N/c1-4-5-6-14-23-43(2)45-32-34-48(35-33-45)49-36-37-55-44(3)54-30-21-22-31-56(54)57(42-59(58(55)41-49)53-28-19-10-8-7-9-11-20-29-53)52-39-50(46-24-15-12-16-25-46)38-51(40-52)47-26-17-13-18-27-47/h8,10,20-21,29-30,32-34,36-37,39,43,46-48,50-51,53,58H,4-7,9,11-19,22-28,31,35,38,40-42H2,1-3H3/b10-8-,29-20-,54-44-,57-56+.
What are the key properties of (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
(4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine has a molecular weight of 794.31 g/mol, XLogP of 16.56, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,12Z)-10-[(2Z,7Z)-cyclodeca-2,7-dien-1-yl]-12-(3,5-dicyclohexylcyclohexen-1-yl)-5-methyl-8-(4-octan-2-ylcyclohexa-2,4-dien-1-yl)-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine is sourced from PubChem (CID 88529973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).