2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C60H48N10O6 — CID 118185105

About 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 118185105) has the molecular formula C60H48N10O6 and a molecular weight of 1005.11 g/mol. Its IUPAC name is 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 118185105
• Molecular Formula: C60H48N10O6
• Molecular Weight: 1005.11 g/mol
• Exact Mass: 1004.38
• IUPAC Name: 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CC(C)c1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)C)nc7ccccc76)cc(-n6c(C(C)O)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(C)O)nc3ccccc32)c1
• InChI: InChI=1S/C60H48N10O6/c1-31(2)53-61-45-15-7-11-19-49(45)65(53)35-23-37(67-51-21-13-9-17-47(51)63-55(67)33(5)71)27-39(25-35)69-57(73)41-29-43-44(30-42(41)58(69)74)60(76)70(59(43)75)40-26-36(66-50-20-12-8-16-46(50)62-54(66)32(3)4)24-38(28-40)68-52-22-14-10-18-48(52)64-56(68)34(6)72/h7-34,71-72H,1-6H3
• InChIKey: PARZJTZWXIBABB-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 189.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.11
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 118185105) is 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC(C)c1nc2ccccc2n1-c1cc(-n2c(=O)c3cc4c(=O)n(-c5cc(-n6c(C(C)C)nc7ccccc76)cc(-n6c(C(C)O)nc7ccccc76)c5)c(=O)c4cc3c2=O)cc(-n2c(C(C)O)nc3ccccc32)c1.

What is the InChIKey of 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is PARZJTZWXIBABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N10O6/c1-31(2)53-61-45-15-7-11-19-49(45)65(53)35-23-37(67-51-21-13-9-17-47(51)63-55(67)33(5)71)27-39(25-35)69-57(73)41-29-43-44(30-42(41)58(69)74)60(76)70(59(43)75)40-26-36(66-50-20-12-8-16-46(50)62-54(66)32(3)4)24-38(28-40)68-52-22-14-10-18-48(52)64-56(68)34(6)72/h7-34,71-72H,1-6H3.

What are the key properties of 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 1005.11 g/mol, XLogP of 9.60, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-[2-(1-hydroxyethyl)benzimidazol-1-yl]-5-(2-propan-2-ylbenzimidazol-1-yl)phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 118185105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).