4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile

C51H29N3 — CID 167410993

About 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile

4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 167410993) has the molecular formula C51H29N3 and a molecular weight of 683.81 g/mol. Its IUPAC name is 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile
• PubChem CID: 167410993
• Molecular Formula: C51H29N3
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.24
• IUPAC Name: 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H29N3/c52-30-31-15-17-33(18-16-31)45-29-46(54-51(53-45)38-7-2-1-3-8-38)34-21-19-32(20-22-34)40-27-39-26-25-37-10-5-13-42-41-12-4-9-35-23-24-36-11-6-14-43(49(36)47(35)41)44(28-40)50(39)48(37)42/h1-29H/b42-41-,44-43-
• InChIKey: QMTUJXGUVBBQNX-KDIVXAAYSA-N
• XLogP: 13.37
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	13.37
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-(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]-2-phenylpyrimidin-4-yl]benzonitrile?

The IUPAC name of 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile (CID 167410993) is 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile?

The canonical SMILES for 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile?

The InChIKey is QMTUJXGUVBBQNX-KDIVXAAYSA-N. The full InChI is InChI=1S/C51H29N3/c52-30-31-15-17-33(18-16-31)45-29-46(54-51(53-45)38-7-2-1-3-8-38)34-21-19-32(20-22-34)40-27-39-26-25-37-10-5-13-42-41-12-4-9-35-23-24-36-11-6-14-43(49(36)47(35)41)44(28-40)50(39)48(37)42/h1-29H/b42-41-,44-43-.

What are the key properties of 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile?

4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 683.81 g/mol, XLogP of 13.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(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]-2-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 167410993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).