4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine

C45H44N2 — CID 146384735

About 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine

4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine (PubChem CID 146384735) has the molecular formula C45H44N2 and a molecular weight of 612.86 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
• PubChem CID: 146384735
• Molecular Formula: C45H44N2
• Molecular Weight: 612.86 g/mol
• Exact Mass: 612.35
• IUPAC Name: 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine
• SMILES: C=C/C=C(\C=C/C)c1cc(C2=CCCC=C2)nc(-c2ccc(C3(c4ccc(C5=CCCc6ccccc65)cc4)CCCCC3)cc2)n1
• InChI: InChI=1S/C45H44N2/c1-3-14-35(15-4-2)42-32-43(36-17-7-5-8-18-36)47-44(46-42)37-24-28-39(29-25-37)45(30-11-6-12-31-45)38-26-22-34(23-27-38)41-21-13-19-33-16-9-10-20-40(33)41/h3-4,7,9-10,14-18,20-29,32H,1,5-6,8,11-13,19,30-31H2,2H3/b15-4-,35-14+
• InChIKey: HNEFKPCFYIYTQO-JQGNZYGMSA-N
• XLogP: 11.65
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.86
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?

The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine (CID 146384735) is 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine.

What is the SMILES notation for 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?

The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine is C=C/C=C(\C=C/C)c1cc(C2=CCCC=C2)nc(-c2ccc(C3(c4ccc(C5=CCCc6ccccc65)cc4)CCCCC3)cc2)n1.

What is the InChIKey of 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?

The InChIKey is HNEFKPCFYIYTQO-JQGNZYGMSA-N. The full InChI is InChI=1S/C45H44N2/c1-3-14-35(15-4-2)42-32-43(36-17-7-5-8-18-36)47-44(46-42)37-24-28-39(29-25-37)45(30-11-6-12-31-45)38-26-22-34(23-27-38)41-21-13-19-33-16-9-10-20-40(33)41/h3-4,7,9-10,14-18,20-29,32H,1,5-6,8,11-13,19,30-31H2,2H3/b15-4-,35-14+.

What are the key properties of 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine?

4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine has a molecular weight of 612.86 g/mol, XLogP of 11.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,5-dien-1-yl-2-[4-[1-[4-(3,4-dihydronaphthalen-1-yl)phenyl]cyclohexyl]phenyl]-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]pyrimidine is sourced from PubChem (CID 146384735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).