2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C44H36N2O2 — CID 176624347

About 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 176624347) has the molecular formula C44H36N2O2 and a molecular weight of 624.78 g/mol. Its IUPAC name is 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 176624347
• Molecular Formula: C44H36N2O2
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.28
• IUPAC Name: 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: Cc1cccc2nc(-c3cccc4c3oc3c4ccc4c5ccccc5oc43)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12
• InChI: InChI=1S/C44H36N2O2/c1-25(2)35-23-29(28-14-7-6-8-15-28)24-36(26(3)4)40(35)46-39-27(5)13-11-19-37(39)45-44(46)34-18-12-17-31-33-22-21-32-30-16-9-10-20-38(30)47-42(32)43(33)48-41(31)34/h6-26H,1-5H3
• InChIKey: BTIPMENQYCBXNA-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 44.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.78
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 176624347) is 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is Cc1cccc2nc(-c3cccc4c3oc3c4ccc4c5ccccc5oc43)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c12.

What is the InChIKey of 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The InChIKey is BTIPMENQYCBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2O2/c1-25(2)35-23-29(28-14-7-6-8-15-28)24-36(26(3)4)40(35)46-39-27(5)13-11-19-37(39)45-44(46)34-18-12-17-31-33-22-21-32-30-16-9-10-20-38(30)47-42(32)43(33)48-41(31)34/h6-26H,1-5H3.

What are the key properties of 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 624.78 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 176624347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).