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

C51H48N4 — CID 146384950

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

2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine (PubChem CID 146384950) has the molecular formula C51H48N4 and a molecular weight of 716.97 g/mol. Its IUPAC name is 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
• PubChem CID: 146384950
• Molecular Formula: C51H48N4
• Molecular Weight: 716.97 g/mol
• Exact Mass: 716.39
• IUPAC Name: 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine
• SMILES: C=C/C=C(\C=C)c1cc(C(/C=C\C)=C/C=C)nc(-c2ccc(C3(c4ccc(-c5nc(C6=CCCC=C6)cc(-c6ccccc6)n5)cc4)CCCCC3)cc2)n1
• InChI: InChI=1S/C51H48N4/c1-5-18-37(8-4)45-35-46(38(19-6-2)20-7-3)53-49(52-45)41-25-29-43(30-26-41)51(33-16-11-17-34-51)44-31-27-42(28-32-44)50-54-47(39-21-12-9-13-22-39)36-48(55-50)40-23-14-10-15-24-40/h5-9,12-14,18-32,35-36H,1-2,4,10-11,15-17,33-34H2,3H3/b20-7-,37-18+,38-19+
• InChIKey: FUKYTBJAWVEYFB-IGNDGIJHSA-N
• XLogP: 13.15
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.97
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine (CID 146384950) is 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine.

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

The canonical SMILES for 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine is C=C/C=C(\C=C)c1cc(C(/C=C\C)=C/C=C)nc(-c2ccc(C3(c4ccc(-c5nc(C6=CCCC=C6)cc(-c6ccccc6)n5)cc4)CCCCC3)cc2)n1.

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

The InChIKey is FUKYTBJAWVEYFB-IGNDGIJHSA-N. The full InChI is InChI=1S/C51H48N4/c1-5-18-37(8-4)45-35-46(38(19-6-2)20-7-3)53-49(52-45)41-25-29-43(30-26-41)51(33-16-11-17-34-51)44-31-27-42(28-32-44)50-54-47(39-21-12-9-13-22-39)36-48(55-50)40-23-14-10-15-24-40/h5-9,12-14,18-32,35-36H,1-2,4,10-11,15-17,33-34H2,3H3/b20-7-,37-18+,38-19+.

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

2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine has a molecular weight of 716.97 g/mol, XLogP of 13.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]cyclohexyl]phenyl]-4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-[(3E)-hexa-1,3,5-trien-3-yl]pyrimidine is sourced from PubChem (CID 146384950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).