2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole

C40H28N2 — CID 118472824

About 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole

2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole (PubChem CID 118472824) has the molecular formula C40H28N2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole
• PubChem CID: 118472824
• Molecular Formula: C40H28N2
• Molecular Weight: 536.68 g/mol
• Exact Mass: 536.23
• IUPAC Name: 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole
• SMILES: CC1(C)c2cc(-c3nc4ccccc4n3-c3ccccc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21
• InChI: InChI=1S/C40H28N2/c1-40(2)35-22-25(39-41-37-18-10-11-19-38(37)42(39)26-12-4-3-5-13-26)20-21-31(35)34-23-32-29-16-8-6-14-27(29)28-15-7-9-17-30(28)33(32)24-36(34)40/h3-24H,1-2H3
• InChIKey: IDWYJOGTNGZGLR-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.68
LogP ≤ 5	10.46
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-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole?

The IUPAC name of 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole (CID 118472824) is 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole.

What is the SMILES notation for 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole?

The canonical SMILES for 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole is CC1(C)c2cc(-c3nc4ccccc4n3-c3ccccc3)ccc2-c2cc3c4ccccc4c4ccccc4c3cc21.

What is the InChIKey of 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole?

The InChIKey is IDWYJOGTNGZGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2/c1-40(2)35-22-25(39-41-37-18-10-11-19-38(37)42(39)26-12-4-3-5-13-26)20-21-31(35)34-23-32-29-16-8-6-14-27(29)28-15-7-9-17-30(28)33(32)24-36(34)40/h3-24H,1-2H3.

What are the key properties of 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole?

2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole has a molecular weight of 536.68 g/mol, XLogP of 10.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-1-phenylbenzimidazole is sourced from PubChem (CID 118472824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).