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

C46H38N2O — CID 176624338

IUPAC5-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
SMILESCc1ccc2c(c1)nc(-c1cccc3c1oc1cc4c(ccc5ccccc54)cc13)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
InChIInChI=1S/C46H38N2O/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-21-18-29(5)22-41(42)47-46(48)36-17-11-16-35-40-23-32-20-19-31-14-9-10-15-34(31)39(32)26-43(40)49-45(35)36/h6-28H,1-5H3
InChIKeyQUXVEGGRZDRLBC-UHFFFAOYSA-N
MW634.82 g/mol
LogP13.12
Rot. Bonds5

About 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

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 (PubChem CID 176624338) has the molecular formula C46H38N2O and a molecular weight of 634.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID176624338
Molecular FormulaC46H38N2O
Molecular Weight634.82 g/mol
Exact Mass634.30
IUPAC Name5-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
SMILESCc1ccc2c(c1)nc(-c1cccc3c1oc1cc4c(ccc5ccccc54)cc13)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C
InChIInChI=1S/C46H38N2O/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-21-18-29(5)22-41(42)47-46(48)36-17-11-16-35-40-23-32-20-19-31-14-9-10-15-34(31)39(32)26-43(40)49-45(35)36/h6-28H,1-5H3
InChIKeyQUXVEGGRZDRLBC-UHFFFAOYSA-N
XLogP13.12
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 513.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)benzimidazole
CID 156657597
2-(9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-18-yl)-5-methyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 176624399
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
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
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
1-methoxy-9-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-[1]benzofuro[3,2-g]isoquinoline
CID 176823620
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-(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
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
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
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yldibenzofuran-4-yl)benzimidazole
CID 156659271
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)nc(-c1cccc3c1oc1cc4c(ccc5ccccc54)cc13)n2-c1c(C(C)C)cc(-c2ccccc2)cc1C(C)C.
What is the InChIKey of 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?
The InChIKey is QUXVEGGRZDRLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2O/c1-27(2)37-24-33(30-12-7-6-8-13-30)25-38(28(3)4)44(37)48-42-21-18-29(5)22-41(42)47-46(48)36-17-11-16-35-40-23-32-20-19-31-14-9-10-15-34(31)39(32)26-43(40)49-45(35)36/h6-28H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 634.82 g/mol, XLogP of 13.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176624338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).