2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine

C53H42N2 — CID 121257964

About 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine

2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine (PubChem CID 121257964) has the molecular formula C53H42N2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
• PubChem CID: 121257964
• Molecular Formula: C53H42N2
• Molecular Weight: 706.93 g/mol
• Exact Mass: 706.33
• IUPAC Name: 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
• SMILES: C/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-c2ccc(-c3cccc4cc(-c5cccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5)ccc34)cc2)n1
• InChI: InChI=1S/C53H42N2/c1-5-14-35(6-2)50-34-51(37-15-8-7-9-16-37)55-52(54-50)38-25-23-36(24-26-38)44-21-13-19-43-32-41(27-29-45(43)44)39-17-12-18-40(31-39)42-28-30-47-46-20-10-11-22-48(46)53(3,4)49(47)33-42/h5-34H,1-4H3/b14-5-,35-6+
• InChIKey: LPDJOKNWXILQPZ-HDTHEZSMSA-N
• XLogP: 14.25
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.93
LogP ≤ 5	14.25
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 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?

The IUPAC name of 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine (CID 121257964) is 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine.

What is the SMILES notation for 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?

The canonical SMILES for 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine is C/C=C\C(=C/C)c1cc(-c2ccccc2)nc(-c2ccc(-c3cccc4cc(-c5cccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)c5)ccc34)cc2)n1.

What is the InChIKey of 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?

The InChIKey is LPDJOKNWXILQPZ-HDTHEZSMSA-N. The full InChI is InChI=1S/C53H42N2/c1-5-14-35(6-2)50-34-51(37-15-8-7-9-16-37)55-52(54-50)38-25-23-36(24-26-38)44-21-13-19-43-32-41(27-29-45(43)44)39-17-12-18-40(31-39)42-28-30-47-46-20-10-11-22-48(46)53(3,4)49(47)33-42/h5-34H,1-4H3/b14-5-,35-6+.

What are the key properties of 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine?

2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine has a molecular weight of 706.93 g/mol, XLogP of 14.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine is sourced from PubChem (CID 121257964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).