4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine

C44H40N2 — CID 146384839

About 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine

4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine (PubChem CID 146384839) has the molecular formula C44H40N2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine
• PubChem CID: 146384839
• Molecular Formula: C44H40N2
• Molecular Weight: 596.82 g/mol
• Exact Mass: 596.32
• IUPAC Name: 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine
• SMILES: CC(C)(c1ccc(C2=CC=C(c3ccccc3)C=CC2)cc1)c1ccc(-c2cc(C3=CC=CCC3)nc(C3C=CC=CC3)n2)cc1
• InChI: InChI=1S/C44H40N2/c1-44(2,39-27-23-35(24-28-39)34-20-12-19-33(21-22-34)32-13-6-3-7-14-32)40-29-25-37(26-30-40)42-31-41(36-15-8-4-9-16-36)45-43(46-42)38-17-10-5-11-18-38/h3-8,10-15,17,19,21-31,38H,9,16,18,20H2,1-2H3
• InChIKey: NCLIFTBNZKUSNX-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.82
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine?

The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine (CID 146384839) is 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine.

What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine?

The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine is CC(C)(c1ccc(C2=CC=C(c3ccccc3)C=CC2)cc1)c1ccc(-c2cc(C3=CC=CCC3)nc(C3C=CC=CC3)n2)cc1.

What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine?

The InChIKey is NCLIFTBNZKUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N2/c1-44(2,39-27-23-35(24-28-39)34-20-12-19-33(21-22-34)32-13-6-3-7-14-32)40-29-25-37(26-30-40)42-31-41(36-15-8-4-9-16-36)45-43(46-42)38-17-10-5-11-18-38/h3-8,10-15,17,19,21-31,38H,9,16,18,20H2,1-2H3.

What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine?

4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine has a molecular weight of 596.82 g/mol, XLogP of 11.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-[4-[2-[4-(4-phenylcyclohepta-1,3,5-trien-1-yl)phenyl]propan-2-yl]phenyl]pyrimidine is sourced from PubChem (CID 146384839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).