CID 156622939

C44H34BN5OSi — CID 156622939

IUPAC—
SMILESC[Si]1(C)c2ccc(Oc3ccc4c(c3)N(c3ccccn3)B(c3ccccc3)N4c3ccccc3)cc2-n2[c-][n+](-c3ccccc3)c3cccc1c32
InChIInChI=1S/C44H34BN5OSi/c1-52(2)41-27-25-36(30-40(41)48-31-47(33-17-8-4-9-18-33)38-21-14-22-42(52)44(38)48)51-35-24-26-37-39(29-35)50(43-23-12-13-28-46-43)45(32-15-6-3-7-16-32)49(37)34-19-10-5-11-20-34/h3-30H,1-2H3
InChIKeyYTTSGRMMYOQKNI-UHFFFAOYSA-N
MW687.69 g/mol
LogP7.72
Rot. Bonds6

About CID 156622939

CID 156622939 (PubChem CID 156622939) has the molecular formula C44H34BN5OSi and a molecular weight of 687.69 g/mol.

Molecular Properties

Compound NameCID 156622939
PubChem CID156622939
Molecular FormulaC44H34BN5OSi
Molecular Weight687.69 g/mol
Exact Mass687.26
IUPAC Name—
SMILESC[Si]1(C)c2ccc(Oc3ccc4c(c3)N(c3ccccn3)B(c3ccccc3)N4c3ccccc3)cc2-n2[c-][n+](-c3ccccc3)c3cccc1c32
InChIInChI=1S/C44H34BN5OSi/c1-52(2)41-27-25-36(30-40(41)48-31-47(33-17-8-4-9-18-33)38-21-14-22-42(52)44(38)48)51-35-24-26-37-39(29-35)50(43-23-12-13-28-46-43)45(32-15-6-3-7-16-32)49(37)34-19-10-5-11-20-34/h3-30H,1-2H3
InChIKeyYTTSGRMMYOQKNI-UHFFFAOYSA-N
XLogP7.72
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 156623203
CID 156623203
CID 156623010
CID 156623010
CID 156622945
CID 156622945
CID 156622920
CID 156622920
CID 156622995
CID 156622995
3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
CID 156623276
CID 156622911
CID 156622911
9,21-dimethyl-15-[3-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-18-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 176844761
5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 156622922
CID 164729023
CID 164729023
18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 176844864
CID 164729192
CID 164729192

Frequently Asked Questions

What is the IUPAC name of CID 156622939?
The IUPAC name of CID 156622939 (CID 156622939) is not available.
What is the SMILES notation for CID 156622939?
The canonical SMILES for CID 156622939 is C[Si]1(C)c2ccc(Oc3ccc4c(c3)N(c3ccccn3)B(c3ccccc3)N4c3ccccc3)cc2-n2[c-][n+](-c3ccccc3)c3cccc1c32.
What is the InChIKey of CID 156622939?
The InChIKey is YTTSGRMMYOQKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34BN5OSi/c1-52(2)41-27-25-36(30-40(41)48-31-47(33-17-8-4-9-18-33)38-21-14-22-42(52)44(38)48)51-35-24-26-37-39(29-35)50(43-23-12-13-28-46-43)45(32-15-6-3-7-16-32)49(37)34-19-10-5-11-20-34/h3-30H,1-2H3.
What are the key properties of CID 156622939?
CID 156622939 has a molecular weight of 687.69 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156622939 is sourced from PubChem (CID 156622939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).