2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C44H36N2O2 — CID 176624399

About 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 176624399) has the molecular formula C44H36N2O2 and a molecular weight of 624.78 g/mol. Its IUPAC name is 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 176624399
• Molecular Formula: C44H36N2O2
• Molecular Weight: 624.78 g/mol
• Exact Mass: 624.28
• IUPAC Name: 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: Cc1ccc2c(c1)nc(-c1cccc3c1oc1c3ccc3oc4ccccc4c31)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
• InChI: InChI=1S/C44H36N2O2/c1-25(2)34-23-29(28-12-7-6-8-13-28)24-35(26(3)4)41(34)46-37-20-18-27(5)22-36(37)45-44(46)33-16-11-15-30-31-19-21-39-40(43(31)48-42(30)33)32-14-9-10-17-38(32)47-39/h6-26H,1-5H3
• InChIKey: BLZSBWAPYOQOBA-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-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 176624399) is 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is Cc1ccc2c(c1)nc(-c1cccc3c1oc1c3ccc3oc4ccccc4c31)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C.

What is the InChIKey of 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

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

What are the key properties of 2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-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-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 176624399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).