4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine

C50H33N3 — CID 130264157

About 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine

4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine (PubChem CID 130264157) has the molecular formula C50H33N3 and a molecular weight of 675.84 g/mol. Its IUPAC name is 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine
• PubChem CID: 130264157
• Molecular Formula: C50H33N3
• Molecular Weight: 675.84 g/mol
• Exact Mass: 675.27
• IUPAC Name: 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine
• SMILES: Cc1ccncc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C50H33N3/c1-32-27-28-51-31-46(32)34-19-23-36(24-20-34)48-30-47(35-11-3-2-4-12-35)52-50(53-48)37-25-21-33(22-26-37)44-29-45-40-15-6-5-13-38(40)39-14-7-9-17-42(39)49(45)43-18-10-8-16-41(43)44/h2-31H,1H3
• InChIKey: KQPKVSSPXHUZJQ-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.84
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine?

The IUPAC name of 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine (CID 130264157) is 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine.

What is the SMILES notation for 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine?

The canonical SMILES for 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine is Cc1ccncc1-c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine?

The InChIKey is KQPKVSSPXHUZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3/c1-32-27-28-51-31-46(32)34-19-23-36(24-20-34)48-30-47(35-11-3-2-4-12-35)52-50(53-48)37-25-21-33(22-26-37)44-29-45-40-15-6-5-13-38(40)39-14-7-9-17-42(39)49(45)43-18-10-8-16-41(43)44/h2-31H,1H3.

What are the key properties of 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine?

4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine has a molecular weight of 675.84 g/mol, XLogP of 13.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-methyl-3-pyridinyl)phenyl]-2-[4-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 130264157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).