1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole

C43H42N4OSi — CID 168848442

IUPAC1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccnc(Oc3cccc([Si]4(c5cc(C(C)(C)C)ccn5)c5ccccc5C(C)(C)c5ccccc54)c3)c2)c2ccccc21
InChIInChI=1S/C43H42N4OSi/c1-42(2,3)30-22-24-45-41(26-30)49(38-20-11-7-16-34(38)43(4,5)35-17-8-12-21-39(35)49)33-15-13-14-32(28-33)48-40-27-31(23-25-44-40)47-29-46(6)36-18-9-10-19-37(36)47/h7-28H,29H2,1-6H3
InChIKeyJXEWCSFYAAWMSK-UHFFFAOYSA-N
MW658.92 g/mol
LogP7.13
Rot. Bonds5

About 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole

1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole (PubChem CID 168848442) has the molecular formula C43H42N4OSi and a molecular weight of 658.92 g/mol. Its IUPAC name is 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole.

Molecular Properties

Compound Name1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
PubChem CID168848442
Molecular FormulaC43H42N4OSi
Molecular Weight658.92 g/mol
Exact Mass658.31
IUPAC Name1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
SMILESCN1CN(c2ccnc(Oc3cccc([Si]4(c5cc(C(C)(C)C)ccn5)c5ccccc5C(C)(C)c5ccccc54)c3)c2)c2ccccc21
InChIInChI=1S/C43H42N4OSi/c1-42(2,3)30-22-24-45-41(26-30)49(38-20-11-7-16-34(38)43(4,5)35-17-8-12-21-39(35)49)33-15-13-14-32(28-33)48-40-27-31(23-25-44-40)47-29-46(6)36-18-9-10-19-37(36)47/h7-28H,29H2,1-6H3
InChIKeyJXEWCSFYAAWMSK-UHFFFAOYSA-N
XLogP7.13
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.92
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole with MolForge

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Related Compounds

1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)fluoren-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848392
1-[2-[3-[9-(4-tert-butyl-2-pyridinyl)xanthen-9-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848606
1-[2-[3-[(4-tert-butyl-2-pyridinyl)sulfanyl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole
CID 168848516
8-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-5,5-diphenyl-[1]benzosilolo[3,2-b]pyridine
CID 162272328
1-methyl-3-[2-[3-(1-methyltriazol-4-yl)phenoxy]-4-pyridinyl]-2H-benzimidazole
CID 168848612
1-[3-[3-(3,6-ditert-butyl-9-pyridin-2-ylfluoren-9-yl)phenoxy]phenyl]-3-methyl-2H-benzimidazole
CID 140715964
9-[3-[[4-(3-methyl-2H-benzimidazol-1-yl)-2-pyridinyl]oxy]phenyl]pyrido[2,3-b]indole
CID 168848406
9-[4-tert-butyl-3,5-bis[(4-tert-butyl-2-pyridinyl)oxy]phenyl]-2,7-bis(3-methyl-2H-benzimidazol-1-yl)carbazole
CID 162263550
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-methyl-2H-benzimidazole
CID 165155015
9-(4-tert-butyl-2-pyridinyl)-2-[[4-[3-(2,6-dimethylphenyl)-2H-benzimidazol-1-yl]-2-pyridinyl]oxy]carbazole
CID 168848644
1-(3-tert-butylphenyl)-3-[3-tert-butyl-5-(3-pyridin-2-yloxyphenoxy)phenyl]-2H-benzimidazole
CID 155651329
11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169294245

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The IUPAC name of 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole (CID 168848442) is 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole.
What is the SMILES notation for 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The canonical SMILES for 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole is CN1CN(c2ccnc(Oc3cccc([Si]4(c5cc(C(C)(C)C)ccn5)c5ccccc5C(C)(C)c5ccccc54)c3)c2)c2ccccc21.
What is the InChIKey of 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
The InChIKey is JXEWCSFYAAWMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N4OSi/c1-42(2,3)30-22-24-45-41(26-30)49(38-20-11-7-16-34(38)43(4,5)35-17-8-12-21-39(35)49)33-15-13-14-32(28-33)48-40-27-31(23-25-44-40)47-29-46(6)36-18-9-10-19-37(36)47/h7-28H,29H2,1-6H3.
What are the key properties of 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole?
1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole has a molecular weight of 658.92 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[5-(4-tert-butyl-2-pyridinyl)-10,10-dimethylbenzo[b][1]benzosilin-5-yl]phenoxy]-4-pyridinyl]-3-methyl-2H-benzimidazole is sourced from PubChem (CID 168848442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).