3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine

C45H53N — CID 88530157

IUPAC3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine
SMILESC1=CCCC(c2cc(C3C=CCCC3)cc(C3CC=C(C4=C5C=CCCC5=C(C5=CC=CC(C6CCCNC6)C5)CC4)CC3)c2)=C1
InChIInChI=1S/C45H53N/c1-3-11-32(12-4-1)39-28-40(33-13-5-2-6-14-33)30-41(29-39)34-20-22-35(23-21-34)42-24-25-43(45-19-8-7-18-44(42)45)37-16-9-15-36(27-37)38-17-10-26-46-31-38/h1,3,5,7,9,11,13,15-16,18,22,28-30,33-34,36,38,46H,2,4,6,8,10,12,14,17,19-21,23-27,31H2
InChIKeyIVZSLAMKKHLRND-UHFFFAOYSA-N
MW607.93 g/mol
LogP11.68
Rot. Bonds6

About 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine

3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine (PubChem CID 88530157) has the molecular formula C45H53N and a molecular weight of 607.93 g/mol. Its IUPAC name is 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine.

Molecular Properties

Compound Name3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine
PubChem CID88530157
Molecular FormulaC45H53N
Molecular Weight607.93 g/mol
Exact Mass607.42
IUPAC Name3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine
SMILESC1=CCCC(c2cc(C3C=CCCC3)cc(C3CC=C(C4=C5C=CCCC5=C(C5=CC=CC(C6CCCNC6)C5)CC4)CC3)c2)=C1
InChIInChI=1S/C45H53N/c1-3-11-32(12-4-1)39-28-40(33-13-5-2-6-14-33)30-41(29-39)34-20-22-35(23-21-34)42-24-25-43(45-19-8-7-18-44(42)45)37-16-9-15-36(27-37)38-17-10-26-46-31-38/h1,3,5,7,9,11,13,15-16,18,22,28-30,33-34,36,38,46H,2,4,6,8,10,12,14,17,19-21,23-27,31H2
InChIKeyIVZSLAMKKHLRND-UHFFFAOYSA-N
XLogP11.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine?
The IUPAC name of 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine (CID 88530157) is 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine.
What is the SMILES notation for 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine?
The canonical SMILES for 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine is C1=CCCC(c2cc(C3C=CCCC3)cc(C3CC=C(C4=C5C=CCCC5=C(C5=CC=CC(C6CCCNC6)C5)CC4)CC3)c2)=C1.
What is the InChIKey of 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine?
The InChIKey is IVZSLAMKKHLRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N/c1-3-11-32(12-4-1)39-28-40(33-13-5-2-6-14-33)30-41(29-39)34-20-22-35(23-21-34)42-24-25-43(45-19-8-7-18-44(42)45)37-16-9-15-36(27-37)38-17-10-26-46-31-38/h1,3,5,7,9,11,13,15-16,18,22,28-30,33-34,36,38,46H,2,4,6,8,10,12,14,17,19-21,23-27,31H2.
What are the key properties of 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine?
3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine has a molecular weight of 607.93 g/mol, XLogP of 11.68, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-(3-cyclohexa-1,3-dien-1-yl-5-cyclohex-2-en-1-ylphenyl)cyclohexen-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]piperidine is sourced from PubChem (CID 88530157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).