2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole

C48H38N2O2 — CID 176817289

IUPAC2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole
SMILES[2H]C([2H])([2H])c1coc2ccc3nc(-c4cccc5c4oc4cc6c(ccc7ccccc76)cc45)n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3c12
InChIInChI=1S/C48H38N2O2/c1-27(2)37-23-33(30-12-7-6-8-13-30)24-38(28(3)4)45(37)50-46-41(20-21-42-44(46)29(5)26-51-42)49-48(50)36-17-11-16-35-40-22-32-19-18-31-14-9-10-15-34(31)39(32)25-43(40)52-47(35)36/h6-28H,1-5H3/i5D3
InChIKeyYNAWHYHTMXWZRL-VPYROQPTSA-N
MW677.86 g/mol
LogP13.87
Rot. Bonds6

About 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole

2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole (PubChem CID 176817289) has the molecular formula C48H38N2O2 and a molecular weight of 677.86 g/mol. Its IUPAC name is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole.

Molecular Properties

Compound Name2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole
PubChem CID176817289
Molecular FormulaC48H38N2O2
Molecular Weight677.86 g/mol
Exact Mass677.31
IUPAC Name2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole
SMILES[2H]C([2H])([2H])c1coc2ccc3nc(-c4cccc5c4oc4cc6c(ccc7ccccc76)cc45)n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3c12
InChIInChI=1S/C48H38N2O2/c1-27(2)37-23-33(30-12-7-6-8-13-30)24-38(28(3)4)45(37)50-46-41(20-21-42-44(46)29(5)26-51-42)49-48(50)36-17-11-16-35-40-22-32-19-18-31-14-9-10-15-34(31)39(32)25-43(40)52-47(35)36/h6-28H,1-5H3/i5D3
InChIKeyYNAWHYHTMXWZRL-VPYROQPTSA-N
XLogP13.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.86
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole with MolForge

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Related Compounds

2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-7,8-bis(trideuteriomethyl)furo[3,2-e]benzimidazole
CID 177303226
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl]benzo[e]benzimidazole
CID 177303045
7-(1,1-dideuterio-2,2-dimethylpropyl)-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176817219
5-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624338
1-[4-(3,5-ditert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-7-fluoro-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
CID 176817407
7-methyl-2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176817261
2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-7-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624347
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
2-(5,6-dimethyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 177263309
2-(10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-h]quinazoline
CID 176817297
18-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4,6,8,12,14(19),15,17-nonaene
CID 176823066
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

Frequently Asked Questions

What is the IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole?
The IUPAC name of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole (CID 176817289) is 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole.
What is the SMILES notation for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole?
The canonical SMILES for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole is [2H]C([2H])([2H])c1coc2ccc3nc(-c4cccc5c4oc4cc6c(ccc7ccccc76)cc45)n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c3c12.
What is the InChIKey of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole?
The InChIKey is YNAWHYHTMXWZRL-VPYROQPTSA-N. The full InChI is InChI=1S/C48H38N2O2/c1-27(2)37-23-33(30-12-7-6-8-13-30)24-38(28(3)4)45(37)50-46-41(20-21-42-44(46)29(5)26-51-42)49-48(50)36-17-11-16-35-40-22-32-19-18-31-14-9-10-15-34(31)39(32)25-43(40)52-47(35)36/h6-28H,1-5H3/i5D3.
What are the key properties of 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole?
2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole has a molecular weight of 677.86 g/mol, XLogP of 13.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8-(trideuteriomethyl)furo[3,2-e]benzimidazole is sourced from PubChem (CID 176817289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).