4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

C60H44N2 — CID 163523886

About 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine

4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (PubChem CID 163523886) has the molecular formula C60H44N2 and a molecular weight of 793.03 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
• PubChem CID: 163523886
• Molecular Formula: C60H44N2
• Molecular Weight: 793.03 g/mol
• Exact Mass: 792.35
• IUPAC Name: 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine
• SMILES: CC1C=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccccc4)cc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c3)n2)=CC1
• InChI: InChI=1S/C60H44N2/c1-41-28-30-45(31-29-41)57-40-58(46-34-32-44(33-35-46)42-16-5-2-6-17-42)62-59(61-57)50-37-48(43-18-7-3-8-19-43)36-49(38-50)47-20-15-23-52(39-47)60(51-21-9-4-10-22-51)55-26-13-11-24-53(55)54-25-12-14-27-56(54)60/h2-28,30-41H,29H2,1H3
• InChIKey: DNCDUILWYDDDPD-UHFFFAOYSA-N
• XLogP: 15.15
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.03
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?

The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine (CID 163523886) is 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is CC1C=CC(c2cc(-c3ccc(-c4ccccc4)cc3)nc(-c3cc(-c4ccccc4)cc(-c4cccc(C5(c6ccccc6)c6ccccc6-c6ccccc65)c4)c3)n2)=CC1.

What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?

The InChIKey is DNCDUILWYDDDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2/c1-41-28-30-45(31-29-41)57-40-58(46-34-32-44(33-35-46)42-16-5-2-6-17-42)62-59(61-57)50-37-48(43-18-7-3-8-19-43)36-49(38-50)47-20-15-23-52(39-47)60(51-21-9-4-10-22-51)55-26-13-11-24-53(55)54-25-12-14-27-56(54)60/h2-28,30-41H,29H2,1H3.

What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine?

4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine has a molecular weight of 793.03 g/mol, XLogP of 15.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-2-[3-phenyl-5-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 163523886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).