2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole

C66H50N2 — CID 58411752

About 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole

2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole (PubChem CID 58411752) has the molecular formula C66H50N2 and a molecular weight of 871.14 g/mol. Its IUPAC name is 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
• PubChem CID: 58411752
• Molecular Formula: C66H50N2
• Molecular Weight: 871.14 g/mol
• Exact Mass: 870.40
• IUPAC Name: 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc34)-c3ccc(-c4nc6ccccc6n4-c4ccccc4)cc3C5(C)C)cc21
• InChI: InChI=1S/C66H50N2/c1-64(2)53-24-14-12-20-43(53)45-31-28-39(34-55(45)64)61-48-22-10-11-23-49(48)62(40-29-32-46-44-21-13-15-25-54(44)65(3,4)56(46)35-40)52-38-58-50(37-51(52)61)47-33-30-41(36-57(47)66(58,5)6)63-67-59-26-16-17-27-60(59)68(63)42-18-8-7-9-19-42/h7-38H,1-6H3
• InChIKey: HHEBUIHCUKAFLV-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.14
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole?

The IUPAC name of 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole (CID 58411752) is 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole.

What is the SMILES notation for 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole?

The canonical SMILES for 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc34)-c3ccc(-c4nc6ccccc6n4-c4ccccc4)cc3C5(C)C)cc21.

What is the InChIKey of 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole?

The InChIKey is HHEBUIHCUKAFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N2/c1-64(2)53-24-14-12-20-43(53)45-31-28-39(34-55(45)64)61-48-22-10-11-23-49(48)62(40-29-32-46-44-21-13-15-25-54(44)65(3,4)56(46)35-40)52-38-58-50(37-51(52)61)47-33-30-41(36-57(47)66(58,5)6)63-67-59-26-16-17-27-60(59)68(63)42-18-8-7-9-19-42/h7-38H,1-6H3.

What are the key properties of 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole?

2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole has a molecular weight of 871.14 g/mol, XLogP of 17.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethyl-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58411752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).