8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

C45H37N3O — CID 176823023

IUPAC8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
SMILES[2H]C([2H])([2H])c1nc2cc3c(cc2c2ccccc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13
InChIInChI=1S/C45H37N3O/c1-26(2)35-22-30(29-14-7-6-8-15-29)23-36(27(3)4)43(35)48-41-21-12-11-20-39(41)47-45(48)34-19-13-18-33-38-24-40-37(25-42(38)49-44(33)34)32-17-10-9-16-31(32)28(5)46-40/h6-27H,1-5H3/i5D3
InChIKeyRCEKAPGVDWMZGL-VPYROQPTSA-N
MW638.83 g/mol
LogP12.52
Rot. Bonds6

About 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (PubChem CID 176823023) has the molecular formula C45H37N3O and a molecular weight of 638.83 g/mol. Its IUPAC name is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
PubChem CID176823023
Molecular FormulaC45H37N3O
Molecular Weight638.83 g/mol
Exact Mass638.31
IUPAC Name8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
SMILES[2H]C([2H])([2H])c1nc2cc3c(cc2c2ccccc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13
InChIInChI=1S/C45H37N3O/c1-26(2)35-22-30(29-14-7-6-8-15-29)23-36(27(3)4)43(35)48-41-21-12-11-20-39(41)47-45(48)34-19-13-18-33-38-24-40-37(25-42(38)49-44(33)34)32-17-10-9-16-31(32)28(5)46-40/h6-27H,1-5H3/i5D3
InChIKeyRCEKAPGVDWMZGL-VPYROQPTSA-N
XLogP12.52
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene with MolForge

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Related Compounds

9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-1,3-bis(trideuteriomethyl)-[1]benzofuro[3,2-b][1,6]naphthyridine
CID 176823656
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
5-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-12-(trideuteriomethyl)-3-oxa-11-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,11,13,15,17,19-decaene
CID 176823580
2,3-diphenyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f]benzimidazole
CID 168844888
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
2-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 171461671
2-(3-methyl-2-phenyl-[1]benzofuro[6,5-b][1]benzofuran-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 168844931
1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 167388071
2-tert-butyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-f][1,3]benzoxazole
CID 176752076
2-[9-methyl-7-(trideuteriomethyl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 159199965
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
CID 156658516

Frequently Asked Questions

What is the IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (CID 176823023) is 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is [2H]C([2H])([2H])c1nc2cc3c(cc2c2ccccc12)oc1c(-c2nc4ccccc4n2-c2c(C(C)C)cc(-c4ccccc4)cc2C(C)C)cccc13.
What is the InChIKey of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is RCEKAPGVDWMZGL-VPYROQPTSA-N. The full InChI is InChI=1S/C45H37N3O/c1-26(2)35-22-30(29-14-7-6-8-15-29)23-36(27(3)4)43(35)48-41-21-12-11-20-39(41)47-45(48)34-19-13-18-33-38-24-40-37(25-42(38)49-44(33)34)32-17-10-9-16-31(32)28(5)46-40/h6-27H,1-5H3/i5D3.
What are the key properties of 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 638.83 g/mol, XLogP of 12.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-20-(trideuteriomethyl)-10-oxa-21-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 176823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).