9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole

C54H56B3N5O4 — CID 177285590

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole
SMILESCc1ncc(N2CN(c3c(B4OB(C(C)(C)C)OB(C(C)(C)C)O4)cccc3-c3ccccc3)c3ccccc32)cc1Oc1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1
InChIInChI=1S/C54H56B3N5O4/c1-36-49(63-40-27-28-43-42-21-14-15-24-45(42)62(48(43)33-40)50-31-38(29-30-58-50)52(2,3)4)32-39(34-59-36)60-35-61(47-26-17-16-25-46(47)60)51-41(37-19-12-11-13-20-37)22-18-23-44(51)55-64-56(53(5,6)7)66-57(65-55)54(8,9)10/h11-34H,35H2,1-10H3
InChIKeyMFXSABRHQJZHMM-UHFFFAOYSA-N
MW871.51 g/mol
LogP13.22
Rot. Bonds7

About 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole (PubChem CID 177285590) has the molecular formula C54H56B3N5O4 and a molecular weight of 871.51 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole
PubChem CID177285590
Molecular FormulaC54H56B3N5O4
Molecular Weight871.51 g/mol
Exact Mass871.46
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole
SMILESCc1ncc(N2CN(c3c(B4OB(C(C)(C)C)OB(C(C)(C)C)O4)cccc3-c3ccccc3)c3ccccc32)cc1Oc1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1
InChIInChI=1S/C54H56B3N5O4/c1-36-49(63-40-27-28-43-42-21-14-15-24-45(42)62(48(43)33-40)50-31-38(29-30-58-50)52(2,3)4)32-39(34-59-36)60-35-61(47-26-17-16-25-46(47)60)51-41(37-19-12-11-13-20-37)22-18-23-44(51)55-64-56(53(5,6)7)66-57(65-55)54(8,9)10/h11-34H,35H2,1-10H3
InChIKeyMFXSABRHQJZHMM-UHFFFAOYSA-N
XLogP13.22
TPSA74.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.51
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole with MolForge

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Related Compounds

2-[3-[3-[2,6-bis(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 177285782
3-[3-[3-[2,6-bis(2-phenylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-phenylindolo[2,3-b]carbazole
CID 170677073
2-[3-[3-[2-tert-butyl-6-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-pyridin-2-ylcarbazole
CID 177285758
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(4-fluorophenyl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-5-(2-methylphenyl)phenoxy]carbazole
CID 172531195
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
2-[3-[1-(4-tert-butyl-2,6-diphenylphenyl)-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176783962
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-bis[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenyl]methyl]carbazole
CID 176645144
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3,6-ditert-butyl-9-(4-tert-butylphenyl)fluoren-9-yl]-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 172545914
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-tert-butylphenoxy]-9-[4-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenylphenoxy]-2-pyridinyl]carbazole
CID 170671587
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 153490598
2-[3-[3-[2,6-bis(4-fluorophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(3,5-dimethylphenyl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 172530850
5-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 170677138

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole (CID 177285590) is 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole is Cc1ncc(N2CN(c3c(B4OB(C(C)(C)C)OB(C(C)(C)C)O4)cccc3-c3ccccc3)c3ccccc32)cc1Oc1ccc2c3ccccc3n(-c3cc(C(C)(C)C)ccn3)c2c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole?
The InChIKey is MFXSABRHQJZHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56B3N5O4/c1-36-49(63-40-27-28-43-42-21-14-15-24-45(42)62(48(43)33-40)50-31-38(29-30-58-50)52(2,3)4)32-39(34-59-36)60-35-61(47-26-17-16-25-46(47)60)51-41(37-19-12-11-13-20-37)22-18-23-44(51)55-64-56(53(5,6)7)66-57(65-55)54(8,9)10/h11-34H,35H2,1-10H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole has a molecular weight of 871.51 g/mol, XLogP of 13.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-[2-(4,6-ditert-butyl-1,3,5,2,4,6-trioxatriborinan-2-yl)-6-phenylphenyl]-2H-benzimidazol-1-yl]-2-methyl-3-pyridinyl]oxy]carbazole is sourced from PubChem (CID 177285590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).