1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole

C43H34N2O3 — CID 168799242

About 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole (PubChem CID 168799242) has the molecular formula C43H34N2O3 and a molecular weight of 626.76 g/mol. Its IUPAC name is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole
• PubChem CID: 168799242
• Molecular Formula: C43H34N2O3
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.26
• IUPAC Name: 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(cc23)Oc2ccccc2O4)nc2ccccc21
• InChI: InChI=1S/C43H34N2O3/c1-25(2)31-21-28(27-13-6-5-7-14-27)22-32(26(3)4)41(31)45-35-18-9-8-17-34(35)44-43(45)30-16-12-15-29-33-23-39-40(24-38(33)48-42(29)30)47-37-20-11-10-19-36(37)46-39/h5-26H,1-4H3
• InChIKey: HGFADWAGLPHWCF-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 49.42 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole?

The IUPAC name of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole (CID 168799242) is 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole.

What is the SMILES notation for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole?

The canonical SMILES for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(cc23)Oc2ccccc2O4)nc2ccccc21.

What is the InChIKey of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole?

The InChIKey is HGFADWAGLPHWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34N2O3/c1-25(2)31-21-28(27-13-6-5-7-14-27)22-32(26(3)4)41(31)45-35-18-9-8-17-34(35)44-43(45)30-16-12-15-29-33-23-39-40(24-38(33)48-42(29)30)47-37-20-11-10-19-36(37)46-39/h5-26H,1-4H3.

What are the key properties of 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole?

1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole has a molecular weight of 626.76 g/mol, XLogP of 12.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(10,14,21-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-8-yl)benzimidazole is sourced from PubChem (CID 168799242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).