8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C44H36N4O — CID 170520961

IUPAC8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C([2H])(C)C)cc(-c4ccc5c(cnc6ccccc65)c4)cc3C([2H])(C)C)cccc12
InChIInChI=1S/C44H36N4O/c1-25(2)36-22-29(28-18-20-31-30(21-28)24-45-38-14-7-6-11-32(31)38)23-37(26(3)4)41(36)48-40-16-9-8-15-39(40)47-43(48)35-13-10-12-33-34-19-17-27(5)46-44(34)49-42(33)35/h6-26H,1-5H3/i5D3,25D,26D
InChIKeyZUYYNHHETNIQKJ-AXKLFZCISA-N
MW641.83 g/mol
LogP11.91
Rot. Bonds6

About 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 170520961) has the molecular formula C44H36N4O and a molecular weight of 641.83 g/mol. Its IUPAC name is 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID170520961
Molecular FormulaC44H36N4O
Molecular Weight641.83 g/mol
Exact Mass641.32
IUPAC Name8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C([2H])(C)C)cc(-c4ccc5c(cnc6ccccc65)c4)cc3C([2H])(C)C)cccc12
InChIInChI=1S/C44H36N4O/c1-25(2)36-22-29(28-18-20-31-30(21-28)24-45-38-14-7-6-11-32(31)38)23-37(26(3)4)41(36)48-40-16-9-8-15-39(40)47-43(48)35-13-10-12-33-34-19-17-27(5)46-44(34)49-42(33)35/h6-26H,1-5H3/i5D3,25D,26D
InChIKeyZUYYNHHETNIQKJ-AXKLFZCISA-N
XLogP11.91
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.83
LogP ≤ 511.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 161367305
8-[1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(5-phenyl-1,3-oxazol-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 171051808
1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-2-(7,8-dimethyldibenzofuran-4-yl)benzimidazole
CID 156658516
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 129021274
2-fluoro-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156668460
10-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-3,5-bis(trideuteriomethyl)-[1]benzofuro[2,3-f][1,7]naphthyridine
CID 176823199
8-[1-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(3,5-ditert-butylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 176646015
8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-16-(trideuteriomethyl)-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),15,17,20-decaene
CID 176823158
2-[7-(2-deuteriopropan-2-yl)dibenzofuran-4-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657595
2-phenyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 156670300
4-[8-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]benzonitrile
CID 171051825
7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[3,2-b][1,8]naphthyridine
CID 176823263

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 170520961) is 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C([2H])(C)C)cc(-c4ccc5c(cnc6ccccc65)c4)cc3C([2H])(C)C)cccc12.
What is the InChIKey of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is ZUYYNHHETNIQKJ-AXKLFZCISA-N. The full InChI is InChI=1S/C44H36N4O/c1-25(2)36-22-29(28-18-20-31-30(21-28)24-45-38-14-7-6-11-32(31)38)23-37(26(3)4)41(36)48-40-16-9-8-15-39(40)47-43(48)35-13-10-12-33-34-19-17-27(5)46-44(34)49-42(33)35/h6-26H,1-5H3/i5D3,25D,26D.
What are the key properties of 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 641.83 g/mol, XLogP of 11.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2,6-bis(2-deuteriopropan-2-yl)-4-phenanthridin-8-ylphenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 170520961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).