1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole

C41H25BN2O2 — CID 176802108

IUPAC1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole
SMILESc1ccc(B2c3cc4ccccc4cc3Oc3cc4c(cc32)oc2c(-c3nc5ccccc5n3-c3ccccc3)cccc24)cc1
InChIInChI=1S/C41H25BN2O2/c1-3-14-28(15-4-1)42-33-22-26-12-7-8-13-27(26)23-38(33)45-39-24-32-30-18-11-19-31(40(30)46-37(32)25-34(39)42)41-43-35-20-9-10-21-36(35)44(41)29-16-5-2-6-17-29/h1-25H
InChIKeyOPUZPXUJVPKBIF-UHFFFAOYSA-N
MW588.48 g/mol
LogP8.37
Rot. Bonds3

About 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole

1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole (PubChem CID 176802108) has the molecular formula C41H25BN2O2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole.

Molecular Properties

Compound Name1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole
PubChem CID176802108
Molecular FormulaC41H25BN2O2
Molecular Weight588.48 g/mol
Exact Mass588.20
IUPAC Name1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole
SMILESc1ccc(B2c3cc4ccccc4cc3Oc3cc4c(cc32)oc2c(-c3nc5ccccc5n3-c3ccccc3)cccc24)cc1
InChIInChI=1S/C41H25BN2O2/c1-3-14-28(15-4-1)42-33-22-26-12-7-8-13-27(26)23-38(33)45-39-24-32-30-18-11-19-31(40(30)46-37(32)25-34(39)42)41-43-35-20-9-10-21-36(35)44(41)29-16-5-2-6-17-29/h1-25H
InChIKeyOPUZPXUJVPKBIF-UHFFFAOYSA-N
XLogP8.37
TPSA40.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 176802271
CID 176802271
2-(4-dibenzofuran-4-yl-2,5-dimethylphenyl)-1-phenylbenzimidazole
CID 58309657
2-dibenzofuran-4-yl-3-phenylimidazo[4,5-c]pyridine
CID 156658408
21-(3-tert-butylphenyl)-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5,15-dioxa-21-aza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6(11),7,9,13,16,18,20(28),22,24,26-dodecaene
CID 176802074
2-methyl-8-(1-phenylbenzimidazol-2-yl)-[1]benzofuro[2,3-c]pyridin-2-ium
CID 176644026
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
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-4-yl]-1-phenylbenzimidazole
CID 146513867
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-dibenzofuran-4-yl-1-(3-methylnaphthalen-2-yl)benzimidazole
CID 167339079
2-naphtho[1,2-b][1]benzofuran-10-yl-1-phenylimidazo[4,5-c]pyridine
CID 164824950
1-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)naphthalen-1-yl]naphthalen-1-yl]benzimidazole
CID 129257071
2-(7-fluorodibenzofuran-4-yl)-6-methyl-1-phenylimidazo[4,5-c]pyridine
CID 164827019

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole?
The IUPAC name of 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole (CID 176802108) is 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole.
What is the SMILES notation for 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole?
The canonical SMILES for 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole is c1ccc(B2c3cc4ccccc4cc3Oc3cc4c(cc32)oc2c(-c3nc5ccccc5n3-c3ccccc3)cccc24)cc1.
What is the InChIKey of 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole?
The InChIKey is OPUZPXUJVPKBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25BN2O2/c1-3-14-28(15-4-1)42-33-22-26-12-7-8-13-27(26)23-38(33)45-39-24-32-30-18-11-19-31(40(30)46-37(32)25-34(39)42)41-43-35-20-9-10-21-36(35)44(41)29-16-5-2-6-17-29/h1-25H.
What are the key properties of 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole?
1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole has a molecular weight of 588.48 g/mol, XLogP of 8.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(2-phenyl-13,23-dioxa-2-borahexacyclo[12.11.0.03,12.05,10.016,24.017,22]pentacosa-1(25),3,5,7,9,11,14,16(24),17(22),18,20-undecaen-21-yl)benzimidazole is sourced from PubChem (CID 176802108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).