4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine

C64H38N2 — CID 167412533

About 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine

4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine (PubChem CID 167412533) has the molecular formula C64H38N2 and a molecular weight of 835.02 g/mol. Its IUPAC name is 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
• PubChem CID: 167412533
• Molecular Formula: C64H38N2
• Molecular Weight: 835.02 g/mol
• Exact Mass: 834.30
• IUPAC Name: 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)c5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C64H38N2/c1-3-15-39(16-4-1)56-38-57(66-64(65-56)44-17-5-2-6-18-44)40-31-33-43(34-32-40)58-46-22-7-9-24-51(46)62(52-25-10-8-23-47(52)58)55-37-45-21-13-28-49-48-26-11-19-41-35-36-42-20-12-27-50(60(42)59(41)48)53-29-14-30-54(55)63(53)61(45)49/h1-38H/b49-48-,53-50-
• InChIKey: BXYUNWBLCOTAGX-GDOUHLSLSA-N
• XLogP: 17.48
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.02
LogP ≤ 5	17.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine (CID 167412533) is 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)c5ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

The InChIKey is BXYUNWBLCOTAGX-GDOUHLSLSA-N. The full InChI is InChI=1S/C64H38N2/c1-3-15-39(16-4-1)56-38-57(66-64(65-56)44-17-5-2-6-18-44)40-31-33-43(34-32-40)58-46-22-7-9-24-51(46)62(52-25-10-8-23-47(52)58)55-37-45-21-13-28-49-48-26-11-19-41-35-36-42-20-12-27-50(60(42)59(41)48)53-29-14-30-54(55)63(53)61(45)49/h1-38H/b49-48-,53-50-.

What are the key properties of 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine?

4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine has a molecular weight of 835.02 g/mol, XLogP of 17.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 167412533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).