18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

C43H35N3O2 — CID 176823604

About 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene

18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (PubChem CID 176823604) has the molecular formula C43H35N3O2 and a molecular weight of 628.79 g/mol. Its IUPAC name is 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
• PubChem CID: 176823604
• Molecular Formula: C43H35N3O2
• Molecular Weight: 628.79 g/mol
• Exact Mass: 628.29
• IUPAC Name: 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene
• SMILES: [2H]C([2H])([2H])c1ccc2oc3cc4c(nc3c2c1)oc1c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cccc14
• InChI: InChI=1S/C43H35N3O2/c1-24(2)31-21-28(27-12-7-6-8-13-27)22-32(25(3)4)40(31)46-36-17-10-9-16-35(36)44-42(46)30-15-11-14-29-33-23-38-39(45-43(33)48-41(29)30)34-20-26(5)18-19-37(34)47-38/h6-25H,1-5H3/i5D3
• InChIKey: FQIMTLNOELDOQC-VPYROQPTSA-N
• XLogP: 12.11
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.79
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

The IUPAC name of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene (CID 176823604) is 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene.

What is the SMILES notation for 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

The canonical SMILES for 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is [2H]C([2H])([2H])c1ccc2oc3cc4c(nc3c2c1)oc1c(-c2nc3ccccc3n2-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)cccc14.

What is the InChIKey of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

The InChIKey is FQIMTLNOELDOQC-VPYROQPTSA-N. The full InChI is InChI=1S/C43H35N3O2/c1-24(2)31-21-28(27-12-7-6-8-13-27)22-32(25(3)4)40(31)46-36-17-10-9-16-35(36)44-42(46)30-15-11-14-29-33-23-38-39(45-43(33)48-41(29)30)34-20-26(5)18-19-37(34)47-38/h6-25H,1-5H3/i5D3.

What are the key properties of 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene?

18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene has a molecular weight of 628.79 g/mol, XLogP of 12.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaene is sourced from PubChem (CID 176823604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).