2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole

C51H30N2 — CID 167412753

About 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole

2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole (PubChem CID 167412753) has the molecular formula C51H30N2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole
• PubChem CID: 167412753
• Molecular Formula: C51H30N2
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.24
• IUPAC Name: 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole
• SMILES: c1ccc(-n2c(-c3ccc(-c4cc5cccc6c7cccc8ccc9cccc(c%10cccc4c%10c56)c9c87)c4ccccc34)nc3ccccc32)cc1
• InChI: InChI=1S/C51H30N2/c1-2-15-34(16-3-1)53-46-25-7-6-24-45(46)52-51(53)43-29-28-37(35-17-4-5-18-36(35)43)44-30-33-14-10-21-39-38-19-8-12-31-26-27-32-13-9-20-40(48(32)47(31)38)41-22-11-23-42(44)50(41)49(33)39/h1-30H/b39-38-,41-40-
• InChIKey: MPQPGFCKBULCAX-JZDQSOLYSA-N
• XLogP: 13.87
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole?

The IUPAC name of 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole (CID 167412753) is 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4cc5cccc6c7cccc8ccc9cccc(c%10cccc4c%10c56)c9c87)c4ccccc34)nc3ccccc32)cc1.

What is the InChIKey of 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole?

The InChIKey is MPQPGFCKBULCAX-JZDQSOLYSA-N. The full InChI is InChI=1S/C51H30N2/c1-2-15-34(16-3-1)53-46-25-7-6-24-45(46)52-51(53)43-29-28-37(35-17-4-5-18-36(35)43)44-30-33-14-10-21-39-38-19-8-12-31-26-27-32-13-9-20-40(48(32)47(31)38)41-22-11-23-42(44)50(41)49(33)39/h1-30H/b39-38-,41-40-.

What are the key properties of 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole?

2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole has a molecular weight of 670.82 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(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)naphthalen-1-yl]-1-phenylbenzimidazole is sourced from PubChem (CID 167412753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).