2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole

C45H31N5O2Si — CID 160876596

IUPAC2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole
SMILESC[Si]1(c2ccccn2)c2ccccc2-c2ccc(Oc3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc(-c4ncccn4)c3)cc21
InChIInChI=1S/C45H31N5O2Si/c1-53(44-16-7-9-22-47-44)41-14-5-3-12-37(41)38-20-18-32(29-42(38)53)52-34-26-30(45-48-23-10-24-49-45)25-33(27-34)51-31-17-19-36-35-11-2-4-13-39(35)50(40(36)28-31)43-15-6-8-21-46-43/h2-29H,1H3
InChIKeyMZXQBGYEBLDURY-UHFFFAOYSA-N
MW701.86 g/mol
LogP8.70
Rot. Bonds7

About 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole

2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole (PubChem CID 160876596) has the molecular formula C45H31N5O2Si and a molecular weight of 701.86 g/mol. Its IUPAC name is 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole
PubChem CID160876596
Molecular FormulaC45H31N5O2Si
Molecular Weight701.86 g/mol
Exact Mass701.22
IUPAC Name2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole
SMILESC[Si]1(c2ccccn2)c2ccccc2-c2ccc(Oc3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc(-c4ncccn4)c3)cc21
InChIInChI=1S/C45H31N5O2Si/c1-53(44-16-7-9-22-47-44)41-14-5-3-12-37(41)38-20-18-32(29-42(38)53)52-34-26-30(45-48-23-10-24-49-45)25-33(27-34)51-31-17-19-36-35-11-2-4-13-39(35)50(40(36)28-31)43-15-6-8-21-46-43/h2-29H,1H3
InChIKeyMZXQBGYEBLDURY-UHFFFAOYSA-N
XLogP8.70
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[9-(4-methyl-2-pyridinyl)carbazol-2-yl]oxy-5-pyrimidin-2-ylphenoxy]-9-[4-(trifluoromethyl)-2-pyridinyl]carbazole
CID 157179162
2-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-1,3-oxazole
CID 141495117
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
2,7-bis[(9-pyridin-2-ylcarbazol-2-yl)oxy]-9-[5-(1,1,1-trifluoropropan-2-yl)pyrimidin-2-yl]carbazole
CID 160821380
2-(3-cinnolin-3-yl-5-phenylphenoxy)-9-pyridin-2-ylcarbazole
CID 153465697
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
9-pyridin-2-yl-2-(3-quinolin-2-ylphenoxy)carbazole
CID 161376299
6-(9-pyridin-2-ylcarbazol-2-yl)oxy-[1,2,4]triazolo[1,5-f]phenanthridine
CID 153411413
2-(3-pyrazol-1-ylphenoxy)-9-pyridin-2-ylcarbazole
CID 140794986
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681
8-phenyl-11-(9-pyridin-2-ylcarbazol-2-yl)oxyimidazo[1,2-f]phenanthridine
CID 154611360
2-[3-[4-(2,6-diphenylphenyl)-5-methyl-1,2,4-triazol-3-yl]-5-isocyanophenoxy]-9-pyridin-2-ylcarbazole
CID 155635916

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole (CID 160876596) is 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole is C[Si]1(c2ccccn2)c2ccccc2-c2ccc(Oc3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)cc(-c4ncccn4)c3)cc21.
What is the InChIKey of 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole?
The InChIKey is MZXQBGYEBLDURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N5O2Si/c1-53(44-16-7-9-22-47-44)41-14-5-3-12-37(41)38-20-18-32(29-42(38)53)52-34-26-30(45-48-23-10-24-49-45)25-33(27-34)51-31-17-19-36-35-11-2-4-13-39(35)50(40(36)28-31)43-15-6-8-21-46-43/h2-29H,1H3.
What are the key properties of 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole?
2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole has a molecular weight of 701.86 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methyl-5-pyridin-2-ylbenzo[b][1]benzosilol-3-yl)oxy-5-pyrimidin-2-ylphenoxy]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 160876596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).