4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile

C57H33N3 — CID 167411728

About 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile

4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 167411728) has the molecular formula C57H33N3 and a molecular weight of 759.91 g/mol. Its IUPAC name is 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
• PubChem CID: 167411728
• Molecular Formula: C57H33N3
• Molecular Weight: 759.91 g/mol
• Exact Mass: 759.27
• IUPAC Name: 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C57H33N3/c58-34-35-18-20-37(21-19-35)51-33-52(60-57(59-51)42-8-2-1-3-9-42)38-24-22-36(23-25-38)43-13-4-14-44(30-43)46-31-45-29-28-41-11-6-16-48-47-15-5-10-39-26-27-40-12-7-17-49(55(40)53(39)47)50(32-46)56(45)54(41)48/h1-33H/b48-47-,50-49-
• InChIKey: PGJDDVBULODZFO-NZULJYHUSA-N
• XLogP: 15.04
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.91
LogP ≤ 5	15.04
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-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile (CID 167411728) is 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4cccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)c4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?

The InChIKey is PGJDDVBULODZFO-NZULJYHUSA-N. The full InChI is InChI=1S/C57H33N3/c58-34-35-18-20-37(21-19-35)51-33-52(60-57(59-51)42-8-2-1-3-9-42)38-24-22-36(23-25-38)43-13-4-14-44(30-43)46-31-45-29-28-41-11-6-16-48-47-15-5-10-39-26-27-40-12-7-17-49(55(40)53(39)47)50(32-46)56(45)54(41)48/h1-33H/b48-47-,50-49-.

What are the key properties of 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?

4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 759.91 g/mol, XLogP of 15.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 167411728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).