4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine

C45H50N2 — CID 130180713

IUPAC4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine
SMILESCC(C)C1=CC(C2C=C(c3cc(C4=CCCC=C4)nc(C4C=CCCC4)c3)CC(C3=CC4C(C=C3)C=CC3C=CC=CC34)C2)=CCN1
InChIInChI=1S/C45H50N2/c1-30(2)43-27-36(21-22-46-43)38-23-37(35-20-19-32-18-17-31-11-9-10-16-41(31)42(32)26-35)24-39(25-38)40-28-44(33-12-5-3-6-13-33)47-45(29-40)34-14-7-4-8-15-34/h5,7,9-14,16-21,25-32,34,37-38,41-42,46H,3-4,6,8,15,22-24H2,1-2H3
InChIKeyJGUJZWUQTPQWQY-UHFFFAOYSA-N
MW618.91 g/mol
LogP10.77
Rot. Bonds6

About 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine

4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine (PubChem CID 130180713) has the molecular formula C45H50N2 and a molecular weight of 618.91 g/mol. Its IUPAC name is 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine.

Molecular Properties

Compound Name4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine
PubChem CID130180713
Molecular FormulaC45H50N2
Molecular Weight618.91 g/mol
Exact Mass618.40
IUPAC Name4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine
SMILESCC(C)C1=CC(C2C=C(c3cc(C4=CCCC=C4)nc(C4C=CCCC4)c3)CC(C3=CC4C(C=C3)C=CC3C=CC=CC34)C2)=CCN1
InChIInChI=1S/C45H50N2/c1-30(2)43-27-36(21-22-46-43)38-23-37(35-20-19-32-18-17-31-11-9-10-16-41(31)42(32)26-35)24-39(25-38)40-28-44(33-12-5-3-6-13-33)47-45(29-40)34-14-7-4-8-15-34/h5,7,9-14,16-21,25-32,34,37-38,41-42,46H,3-4,6,8,15,22-24H2,1-2H3
InChIKeyJGUJZWUQTPQWQY-UHFFFAOYSA-N
XLogP10.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.91
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine?
The IUPAC name of 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine (CID 130180713) is 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine.
What is the SMILES notation for 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine?
The canonical SMILES for 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine is CC(C)C1=CC(C2C=C(c3cc(C4=CCCC=C4)nc(C4C=CCCC4)c3)CC(C3=CC4C(C=C3)C=CC3C=CC=CC34)C2)=CCN1.
What is the InChIKey of 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine?
The InChIKey is JGUJZWUQTPQWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N2/c1-30(2)43-27-36(21-22-46-43)38-23-37(35-20-19-32-18-17-31-11-9-10-16-41(31)42(32)26-35)24-39(25-38)40-28-44(33-12-5-3-6-13-33)47-45(29-40)34-14-7-4-8-15-34/h5,7,9-14,16-21,25-32,34,37-38,41-42,46H,3-4,6,8,15,22-24H2,1-2H3.
What are the key properties of 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine?
4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine has a molecular weight of 618.91 g/mol, XLogP of 10.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4a,4b,8a,10a-tetrahydrophenanthren-3-yl)-3-(6-propan-2-yl-1,2-dihydropyridin-4-yl)cyclohexen-1-yl]-2-cyclohexa-1,5-dien-1-yl-6-cyclohex-2-en-1-ylpyridine is sourced from PubChem (CID 130180713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).