[10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane

C43H47BN2O2Si2 — CID 176865485

IUPAC[10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3c4c2Oc2cc([Si](C)(C)C)ccc2B4c2ccc([Si](C)(C)C)cc2O3)nc2ccccc21
InChIInChI=1S/C43H47BN2O2Si2/c1-26(2)30-14-13-15-31(27(3)4)41(30)46-36-17-12-11-16-35(36)45-43(46)32-20-23-37-40-42(32)48-39-25-29(50(8,9)10)19-22-34(39)44(40)33-21-18-28(49(5,6)7)24-38(33)47-37/h11-27H,1-10H3
InChIKeyVHTNOHYMCHMOPY-UHFFFAOYSA-N
MW690.85 g/mol
LogP8.76
Rot. Bonds6

About [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane

[10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane (PubChem CID 176865485) has the molecular formula C43H47BN2O2Si2 and a molecular weight of 690.85 g/mol. Its IUPAC name is [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane.

Molecular Properties

Compound Name[10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane
PubChem CID176865485
Molecular FormulaC43H47BN2O2Si2
Molecular Weight690.85 g/mol
Exact Mass690.33
IUPAC Name[10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3c4c2Oc2cc([Si](C)(C)C)ccc2B4c2ccc([Si](C)(C)C)cc2O3)nc2ccccc21
InChIInChI=1S/C43H47BN2O2Si2/c1-26(2)30-14-13-15-31(27(3)4)41(30)46-36-17-12-11-16-35(36)45-43(46)32-20-23-37-40-42(32)48-39-25-29(50(8,9)10)19-22-34(39)44(40)33-21-18-28(49(5,6)7)24-38(33)47-37/h11-27H,1-10H3
InChIKeyVHTNOHYMCHMOPY-UHFFFAOYSA-N
XLogP8.76
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane with MolForge

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Related Compounds

[6-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]dibenzofuran-3-yl]-trimethylsilane
CID 170931382
2-[4-(4,18-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)phenyl]-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 177263814
1-[2,6-di(propan-2-yl)phenyl]-2-(4-fluoro-2-methylphenyl)benzimidazole
CID 170293664
4-(4-tert-butyl-2-pyridinyl)-18-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 158105180
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991
trimethyl-[4-(2-naphtho[1,2-b][1]benzofuran-10-ylbenzimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]silane
CID 176583988
1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)naphtho[2,3-b][1]benzothiol-4-yl]benzimidazole
CID 176814811
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370
1-[2,6-di(propan-2-yl)phenyl]-2-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenyl]-diphenylmethyl]phenyl]benzimidazole
CID 140593746
3-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]benzonitrile
CID 169301226
2-[3-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-10-yl)phenyl]-6-methylpyridine
CID 144879502
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

Frequently Asked Questions

What is the IUPAC name of [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane?
The IUPAC name of [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane (CID 176865485) is [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane.
What is the SMILES notation for [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane?
The canonical SMILES for [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc3c4c2Oc2cc([Si](C)(C)C)ccc2B4c2ccc([Si](C)(C)C)cc2O3)nc2ccccc21.
What is the InChIKey of [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane?
The InChIKey is VHTNOHYMCHMOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47BN2O2Si2/c1-26(2)30-14-13-15-31(27(3)4)41(30)46-36-17-12-11-16-35(36)45-43(46)32-20-23-37-40-42(32)48-39-25-29(50(8,9)10)19-22-34(39)44(40)33-21-18-28(49(5,6)7)24-38(33)47-37/h11-27H,1-10H3.
What are the key properties of [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane?
[10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane has a molecular weight of 690.85 g/mol, XLogP of 8.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-17-trimethylsilyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-yl]-trimethylsilane is sourced from PubChem (CID 176865485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).