5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene

C52H46N4O — CID 177270862

About 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene

5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene (PubChem CID 177270862) has the molecular formula C52H46N4O and a molecular weight of 742.97 g/mol. Its IUPAC name is 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene
• PubChem CID: 177270862
• Molecular Formula: C52H46N4O
• Molecular Weight: 742.97 g/mol
• Exact Mass: 742.37
• IUPAC Name: 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5nc(-c6ccccc6)n(C(C)(C)C)c54)cc23)nc2ccccc21
• InChI: InChI=1S/C52H46N4O/c1-31(2)39-28-36(33-17-10-8-11-18-33)29-40(32(3)4)47(39)55-45-24-15-14-23-43(45)53-51(55)38-22-16-21-37-42-27-35-25-26-44-48(41(35)30-46(42)57-49(37)38)56(52(5,6)7)50(54-44)34-19-12-9-13-20-34/h8-32H,1-7H3
• InChIKey: AEICNSUUDTWOIE-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.97
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

The IUPAC name of 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene (CID 177270862) is 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene.

What is the SMILES notation for 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

The canonical SMILES for 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2cc4c(ccc5nc(-c6ccccc6)n(C(C)(C)C)c54)cc23)nc2ccccc21.

What is the InChIKey of 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

The InChIKey is AEICNSUUDTWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46N4O/c1-31(2)39-28-36(33-17-10-8-11-18-33)29-40(32(3)4)47(39)55-45-24-15-14-23-43(45)53-51(55)38-22-16-21-37-42-27-35-25-26-44-48(41(35)30-46(42)57-49(37)38)56(52(5,6)7)50(54-44)34-19-12-9-13-20-34/h8-32H,1-7H3.

What are the key properties of 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene?

5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene has a molecular weight of 742.97 g/mol, XLogP of 14.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-6-phenyl-18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-oxa-5,7-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14(19),15,17-nonaene is sourced from PubChem (CID 177270862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).