CID 156623203

C46H38BN5OSi — CID 156623203

IUPAC—
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2ccc(Oc3ccc4c(c3)-n3[c-][n+](-c5ccccc5)c5cccc(c53)[Si]4(C)C)cc2N1c1ccccn1
InChIInChI=1S/C46H38BN5OSi/c1-32-15-13-16-33(2)45(32)47-51(35-19-9-6-10-20-35)38-26-24-36(29-40(38)52(47)44-23-11-12-28-48-44)53-37-25-27-42-41(30-37)50-31-49(34-17-7-5-8-18-34)39-21-14-22-43(46(39)50)54(42,3)4/h5-30H,1-4H3
InChIKeyPONNOAGDGCCUBB-UHFFFAOYSA-N
MW715.74 g/mol
LogP8.33
Rot. Bonds6

About CID 156623203

CID 156623203 (PubChem CID 156623203) has the molecular formula C46H38BN5OSi and a molecular weight of 715.74 g/mol.

Molecular Properties

Compound NameCID 156623203
PubChem CID156623203
Molecular FormulaC46H38BN5OSi
Molecular Weight715.74 g/mol
Exact Mass715.29
IUPAC Name—
SMILESCc1cccc(C)c1B1N(c2ccccc2)c2ccc(Oc3ccc4c(c3)-n3[c-][n+](-c5ccccc5)c5cccc(c53)[Si]4(C)C)cc2N1c1ccccn1
InChIInChI=1S/C46H38BN5OSi/c1-32-15-13-16-33(2)45(32)47-51(35-19-9-6-10-20-35)38-26-24-36(29-40(38)52(47)44-23-11-12-28-48-44)53-37-25-27-42-41(30-37)50-31-49(34-17-7-5-8-18-34)39-21-14-22-43(46(39)50)54(42,3)4/h5-30H,1-4H3
InChIKeyPONNOAGDGCCUBB-UHFFFAOYSA-N
XLogP8.33
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.74
LogP ≤ 58.33
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 156622939
CID 156622939
CID 156622945
CID 156622945
CID 156623010
CID 156623010
CID 156622995
CID 156622995
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 156622911
CID 156622911
CID 156622920
CID 156622920
CID 164729023
CID 164729023
CID 164729192
CID 164729192
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole
CID 156623137
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
CID 157143042
CID 157143042

Frequently Asked Questions

What is the IUPAC name of CID 156623203?
The IUPAC name of CID 156623203 (CID 156623203) is not available.
What is the SMILES notation for CID 156623203?
The canonical SMILES for CID 156623203 is Cc1cccc(C)c1B1N(c2ccccc2)c2ccc(Oc3ccc4c(c3)-n3[c-][n+](-c5ccccc5)c5cccc(c53)[Si]4(C)C)cc2N1c1ccccn1.
What is the InChIKey of CID 156623203?
The InChIKey is PONNOAGDGCCUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38BN5OSi/c1-32-15-13-16-33(2)45(32)47-51(35-19-9-6-10-20-35)38-26-24-36(29-40(38)52(47)44-23-11-12-28-48-44)53-37-25-27-42-41(30-37)50-31-49(34-17-7-5-8-18-34)39-21-14-22-43(46(39)50)54(42,3)4/h5-30H,1-4H3.
What are the key properties of CID 156623203?
CID 156623203 has a molecular weight of 715.74 g/mol, XLogP of 8.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156623203 is sourced from PubChem (CID 156623203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).