(1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene

C56H83N — CID 88530100

IUPAC(1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene
SMILESC/C=C(\C=C/CC)N1C/C(C2CC(C3=CC=CCC3)=CC(C3C=CCCC3)C2)=C2/CCCCC2C(C)/C(C)=C\CC(C2CCC(C(CC)CC)C3=C2CCCC3)C1
InChIInChI=1S/C56H83N/c1-7-11-26-49(10-4)57-38-45(52-34-33-51(42(8-2)9-3)54-29-20-21-30-55(52)54)32-31-40(5)41(6)50-27-18-19-28-53(50)56(39-57)48-36-46(43-22-14-12-15-23-43)35-47(37-48)44-24-16-13-17-25-44/h10-12,14,16,22,24,26,31,35,41-42,44-45,47-48,50-52H,7-9,13,15,17-21,23,25,27-30,32-34,36-39H2,1-6H3/b26-11-,40-31-,49-10+,56-53+
InChIKeyYWAIXOZHNIDRNC-WXJGIUJLSA-N
MW770.29 g/mol
LogP16.17
Rot. Bonds10

About (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene

(1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene (PubChem CID 88530100) has the molecular formula C56H83N and a molecular weight of 770.29 g/mol. Its IUPAC name is (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene.

Molecular Properties

Compound Name(1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene
PubChem CID88530100
Molecular FormulaC56H83N
Molecular Weight770.29 g/mol
Exact Mass769.65
IUPAC Name(1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene
SMILESC/C=C(\C=C/CC)N1C/C(C2CC(C3=CC=CCC3)=CC(C3C=CCCC3)C2)=C2/CCCCC2C(C)/C(C)=C\CC(C2CCC(C(CC)CC)C3=C2CCCC3)C1
InChIInChI=1S/C56H83N/c1-7-11-26-49(10-4)57-38-45(52-34-33-51(42(8-2)9-3)54-29-20-21-30-55(52)54)32-31-40(5)41(6)50-27-18-19-28-53(50)56(39-57)48-36-46(43-22-14-12-15-23-43)35-47(37-48)44-24-16-13-17-25-44/h10-12,14,16,22,24,26,31,35,41-42,44-45,47-48,50-52H,7-9,13,15,17-21,23,25,27-30,32-34,36-39H2,1-6H3/b26-11-,40-31-,49-10+,56-53+
InChIKeyYWAIXOZHNIDRNC-WXJGIUJLSA-N
XLogP16.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.29
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
The IUPAC name of (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene (CID 88530100) is (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene.
What is the SMILES notation for (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
The canonical SMILES for (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene is C/C=C(\C=C/CC)N1C/C(C2CC(C3=CC=CCC3)=CC(C3C=CCCC3)C2)=C2/CCCCC2C(C)/C(C)=C\CC(C2CCC(C(CC)CC)C3=C2CCCC3)C1.
What is the InChIKey of (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
The InChIKey is YWAIXOZHNIDRNC-WXJGIUJLSA-N. The full InChI is InChI=1S/C56H83N/c1-7-11-26-49(10-4)57-38-45(52-34-33-51(42(8-2)9-3)54-29-20-21-30-55(52)54)32-31-40(5)41(6)50-27-18-19-28-53(50)56(39-57)48-36-46(43-22-14-12-15-23-43)35-47(37-48)44-24-16-13-17-25-44/h10-12,14,16,22,24,26,31,35,41-42,44-45,47-48,50-52H,7-9,13,15,17-21,23,25,27-30,32-34,36-39H2,1-6H3/b26-11-,40-31-,49-10+,56-53+.
What are the key properties of (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene?
(1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene has a molecular weight of 770.29 g/mol, XLogP of 16.17, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,8E)-2-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylcyclohex-3-en-1-yl)-4-[(2E,4Z)-hepta-2,4-dien-3-yl]-9,10-dimethyl-6-(4-pentan-3-yl-1,2,3,4,5,6,7,8-octahydronaphthalen-1-yl)-4-azabicyclo[9.4.0]pentadeca-1,8-diene is sourced from PubChem (CID 88530100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).