2-[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]-1-methylbenzimidazole

C40H24N4 — CID 167412435

About 2-[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]-1-methylbenzimidazole

2-[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]-1-methylbenzimidazole (PubChem CID 167412435) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 2-[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]-1-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[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]-1-methylbenzimidazole
• PubChem CID: 167412435
• Molecular Formula: C40H24N4
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.20
• IUPAC Name: 2-[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]-1-methylbenzimidazole
• SMILES: Cn1c(-c2ncc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cn2)nc2ccccc21
• InChI: InChI=1S/C40H24N4/c1-44-34-14-3-2-13-33(34)43-40(44)39-41-21-28(22-42-39)27-19-26-18-17-25-8-5-11-30-29-10-4-7-23-15-16-24-9-6-12-31(37(24)35(23)29)32(20-27)38(26)36(25)30/h2-22H,1H3/b30-29-,32-31-
• InChIKey: HRRKXMRYYXCLTD-IOYDOZLVSA-N
• XLogP: 10.05
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	10.05
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 2-[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]-1-methylbenzimidazole?

The IUPAC name of 2-[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]-1-methylbenzimidazole (CID 167412435) is 2-[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]-1-methylbenzimidazole.

What is the SMILES notation for 2-[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]-1-methylbenzimidazole?

The canonical SMILES for 2-[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]-1-methylbenzimidazole is Cn1c(-c2ncc(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)cn2)nc2ccccc21.

What is the InChIKey of 2-[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]-1-methylbenzimidazole?

The InChIKey is HRRKXMRYYXCLTD-IOYDOZLVSA-N. The full InChI is InChI=1S/C40H24N4/c1-44-34-14-3-2-13-33(34)43-40(44)39-41-21-28(22-42-39)27-19-26-18-17-25-8-5-11-30-29-10-4-7-23-15-16-24-9-6-12-31(37(24)35(23)29)32(20-27)38(26)36(25)30/h2-22H,1H3/b30-29-,32-31-.

What are the key properties of 2-[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]-1-methylbenzimidazole?

2-[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]-1-methylbenzimidazole has a molecular weight of 560.66 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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]-1-methylbenzimidazole is sourced from PubChem (CID 167412435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).