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-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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

C198H134N6 — CID 162132113

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-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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 162132113) has the molecular formula C198H134N6 and a molecular weight of 2597.29 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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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: 162132113
• Molecular Formula: C198H134N6
• Molecular Weight: 2597.29 g/mol
• Exact Mass: 2595.07
• 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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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)c2cc(-c3nc4ccccc4n3-c3ccccc3)ccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.CC1(C)c2cc(-c3nc4ccccc4n3-c3ccccc3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21.CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc5c(cc34)-c3ccc(-c4nc6ccccc6n4-c4ccccc4)cc3C5(C)C)cc21
• InChI: InChI=1S/C68H42N2.C66H50N2.C64H42N2/c1-68(2)59-36-39(67-69-61-28-12-13-29-62(61)70(67)40-16-4-3-5-17-40)30-31-45(59)56-37-57-58(38-60(56)68)66(55-35-33-53-44-21-9-7-19-42(44)47-25-15-27-51(55)64(47)53)49-23-11-10-22-48(49)65(57)54-34-32-52-43-20-8-6-18-41(43)46-24-14-26-50(54)63(46)52;1-64(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;1-64(2)57-36-41(63-65-59-30-16-17-31-60(59)66(63)42-20-4-3-5-21-42)32-33-49(57)52-37-55-56(38-58(52)64)62(54-35-40-19-7-9-23-44(40)46-25-11-13-27-48(46)54)51-29-15-14-28-50(51)61(55)53-34-39-18-6-8-22-43(39)45-24-10-12-26-47(45)53/h3-38H,1-2H3;7-38H,1-6H3;3-38H,1-2H3
• InChIKey: ZIUIHOKAIMCBDH-UHFFFAOYSA-N
• XLogP: 52.74
• TPSA: 53.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2597.29
LogP ≤ 5	52.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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 162132113) 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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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)c2cc(-c3nc4ccccc4n3-c3ccccc3)ccc2-c2cc3c(-c4cc5ccccc5c5ccccc45)c4ccccc4c(-c4cc5ccccc5c5ccccc45)c3cc21.CC1(C)c2cc(-c3nc4ccccc4n3-c3ccccc3)ccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c3cc21.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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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 ZIUIHOKAIMCBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N2.C66H50N2.C64H42N2/c1-68(2)59-36-39(67-69-61-28-12-13-29-62(61)70(67)40-16-4-3-5-17-40)30-31-45(59)56-37-57-58(38-60(56)68)66(55-35-33-53-44-21-9-7-19-42(44)47-25-15-27-51(55)64(47)53)49-23-11-10-22-48(49)65(57)54-34-32-52-43-20-8-6-18-41(43)46-24-14-26-50(54)63(46)52;1-64(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;1-64(2)57-36-41(63-65-59-30-16-17-31-60(59)66(63)42-20-4-3-5-21-42)32-33-49(57)52-37-55-56(38-58(52)64)62(54-35-40-19-7-9-23-44(40)46-25-11-13-27-48(46)54)51-29-15-14-28-50(51)61(55)53-34-39-18-6-8-22-43(39)45-24-10-12-26-47(45)53/h3-38H,1-2H3;7-38H,1-6H3;3-38H,1-2H3.

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-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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 2597.29 g/mol, XLogP of 52.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 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;2-[14,21-di(fluoranthen-3-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-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-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 162132113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).