1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole

C54H35N3 — CID 167410604

About 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole

1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole (PubChem CID 167410604) has the molecular formula C54H35N3 and a molecular weight of 725.89 g/mol. Its IUPAC name is 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole
• PubChem CID: 167410604
• Molecular Formula: C54H35N3
• Molecular Weight: 725.89 g/mol
• Exact Mass: 725.28
• IUPAC Name: 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole
• SMILES: CCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)nc3)ccc21
• InChI: InChI=1S/C54H35N3/c1-2-57-49-28-26-39(31-48(49)56-54(57)38-9-4-3-5-10-38)41-25-27-47(55-32-41)34-19-17-33(18-20-34)42-29-40-24-23-37-12-7-15-44-43-14-6-11-35-21-22-36-13-8-16-45(52(36)50(35)43)46(30-42)53(40)51(37)44/h3-32H,2H2,1H3/b44-43-,46-45-
• InChIKey: QRKFJFWYPLRBCJ-PHJOFKSPSA-N
• XLogP: 14.48
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.89
LogP ≤ 5	14.48
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 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole?

The IUPAC name of 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole (CID 167410604) is 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole.

What is the SMILES notation for 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole?

The canonical SMILES for 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole is CCn1c(-c2ccccc2)nc2cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)nc3)ccc21.

What is the InChIKey of 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole?

The InChIKey is QRKFJFWYPLRBCJ-PHJOFKSPSA-N. The full InChI is InChI=1S/C54H35N3/c1-2-57-49-28-26-39(31-48(49)56-54(57)38-9-4-3-5-10-38)41-25-27-47(55-32-41)34-19-17-33(18-20-34)42-29-40-24-23-37-12-7-15-44-43-14-6-11-35-21-22-36-13-8-16-45(52(36)50(35)43)46(30-42)53(40)51(37)44/h3-32H,2H2,1H3/b44-43-,46-45-.

What are the key properties of 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole?

1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole has a molecular weight of 725.89 g/mol, XLogP of 14.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-5-[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]-3-pyridinyl]-2-phenylbenzimidazole is sourced from PubChem (CID 167410604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).