5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole

C45H61N — CID 67951630

IUPAC5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole
SMILESC=CC(CCC(C)C1C=CC(C2C=C(C3=CCCC=C3)CC(C3=CCCCC3)C2)C2CCCCC12)C1CCC=C(C2=NCC=C2)C1
InChIInChI=1S/C45H61N/c1-3-33(36-18-12-19-37(28-36)45-22-13-27-46-45)24-23-32(2)41-25-26-42(44-21-11-10-20-43(41)44)40-30-38(34-14-6-4-7-15-34)29-39(31-40)35-16-8-5-9-17-35/h3,6,13-16,19,22,25-26,30,32-33,36,39-44H,1,4-5,7-12,17-18,20-21,23-24,27-29,31H2,2H3
InChIKeyCGUCZYBCYKANHP-UHFFFAOYSA-N
MW615.99 g/mol
LogP12.28
Rot. Bonds10

About 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole

5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole (PubChem CID 67951630) has the molecular formula C45H61N and a molecular weight of 615.99 g/mol. Its IUPAC name is 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole.

Molecular Properties

Compound Name5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole
PubChem CID67951630
Molecular FormulaC45H61N
Molecular Weight615.99 g/mol
Exact Mass615.48
IUPAC Name5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole
SMILESC=CC(CCC(C)C1C=CC(C2C=C(C3=CCCC=C3)CC(C3=CCCCC3)C2)C2CCCCC12)C1CCC=C(C2=NCC=C2)C1
InChIInChI=1S/C45H61N/c1-3-33(36-18-12-19-37(28-36)45-22-13-27-46-45)24-23-32(2)41-25-26-42(44-21-11-10-20-43(41)44)40-30-38(34-14-6-4-7-15-34)29-39(31-40)35-16-8-5-9-17-35/h3,6,13-16,19,22,25-26,30,32-33,36,39-44H,1,4-5,7-12,17-18,20-21,23-24,27-29,31H2,2H3
InChIKeyCGUCZYBCYKANHP-UHFFFAOYSA-N
XLogP12.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.99
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole?
The IUPAC name of 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole (CID 67951630) is 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole.
What is the SMILES notation for 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole?
The canonical SMILES for 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole is C=CC(CCC(C)C1C=CC(C2C=C(C3=CCCC=C3)CC(C3=CCCCC3)C2)C2CCCCC12)C1CCC=C(C2=NCC=C2)C1.
What is the InChIKey of 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole?
The InChIKey is CGUCZYBCYKANHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N/c1-3-33(36-18-12-19-37(28-36)45-22-13-27-46-45)24-23-32(2)41-25-26-42(44-21-11-10-20-43(41)44)40-30-38(34-14-6-4-7-15-34)29-39(31-40)35-16-8-5-9-17-35/h3,6,13-16,19,22,25-26,30,32-33,36,39-44H,1,4-5,7-12,17-18,20-21,23-24,27-29,31H2,2H3.
What are the key properties of 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole?
5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole has a molecular weight of 615.99 g/mol, XLogP of 12.28, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[6-[4-[3-cyclohexa-1,5-dien-1-yl-5-(cyclohexen-1-yl)cyclohex-2-en-1-yl]-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]hept-1-en-3-yl]cyclohexen-1-yl]-2H-pyrrole is sourced from PubChem (CID 67951630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).