6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

C47H42N2O2 — CID 176624322

About 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole

6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (PubChem CID 176624322) has the molecular formula C47H42N2O2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

Molecular Properties

• Compound Name: 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• PubChem CID: 176624322
• Molecular Formula: C47H42N2O2
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.32
• IUPAC Name: 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2c3ccc3c4ccccc4oc32)nc2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C47H42N2O2/c1-27(2)37-24-30(29-14-9-8-10-15-29)25-38(28(3)4)42(37)49-40-26-31(47(5,6)7)20-23-39(40)48-46(49)36-18-13-17-33-35-22-21-34-32-16-11-12-19-41(32)50-44(34)45(35)51-43(33)36/h8-28H,1-7H3
• InChIKey: XOUVKORUHAITAC-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 44.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The IUPAC name of 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole (CID 176624322) is 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole.

What is the SMILES notation for 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The canonical SMILES for 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2c3ccc3c4ccccc4oc32)nc2ccc(C(C)(C)C)cc21.

What is the InChIKey of 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

The InChIKey is XOUVKORUHAITAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N2O2/c1-27(2)37-24-30(29-14-9-8-10-15-29)25-38(28(3)4)42(37)49-40-26-31(47(5,6)7)20-23-39(40)48-46(49)36-18-13-17-33-35-22-21-34-32-16-11-12-19-41(32)50-44(34)45(35)51-43(33)36/h8-28H,1-7H3.

What are the key properties of 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole?

6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole has a molecular weight of 666.87 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-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)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole is sourced from PubChem (CID 176624322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).