5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole

C46H28N4 — CID 167410447

About 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole

5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole (PubChem CID 167410447) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole
• PubChem CID: 167410447
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole
• SMILES: Cc1nc2cc(-c3ncc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)ccc2n1-c1ccccc1
• InChI: InChI=1S/C46H28N4/c1-27-49-40-24-32(20-21-41(40)50(27)35-11-3-2-4-12-35)46-47-25-34(26-48-46)33-22-31-19-18-30-9-6-14-37-36-13-5-8-28-16-17-29-10-7-15-38(44(29)42(28)36)39(23-33)45(31)43(30)37/h2-26H,1H3/b37-36-,39-38-
• InChIKey: GWIQHSVWQYATNW-DDNHQJSTSA-N
• XLogP: 11.81
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole?

The IUPAC name of 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole (CID 167410447) is 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole.

What is the SMILES notation for 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole?

The canonical SMILES for 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole is Cc1nc2cc(-c3ncc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cn3)ccc2n1-c1ccccc1.

What is the InChIKey of 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole?

The InChIKey is GWIQHSVWQYATNW-DDNHQJSTSA-N. The full InChI is InChI=1S/C46H28N4/c1-27-49-40-24-32(20-21-41(40)50(27)35-11-3-2-4-12-35)46-47-25-34(26-48-46)33-22-31-19-18-30-9-6-14-37-36-13-5-8-28-16-17-29-10-7-15-38(44(29)42(28)36)39(23-33)45(31)43(30)37/h2-26H,1H3/b37-36-,39-38-.

What are the key properties of 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole?

5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole has a molecular weight of 636.76 g/mol, XLogP of 11.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(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)pyrimidin-2-yl]-2-methyl-1-phenylbenzimidazole is sourced from PubChem (CID 167410447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).