CID 156622945

C46H36BN5OSi — CID 156622945

IUPAC—
SMILESCc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2cc(Oc3ccc4c(c3)-n3[c-][n+](-c5ccccc5)c5cccc(c53)[Si]4(C)C)ccc21
InChIInChI=1S/C46H36BN5OSi/c1-30-13-10-14-31(2)44(30)51-38-24-22-33(27-40(38)52-46-36(18-12-26-48-46)35-17-8-9-19-37(35)47(51)52)53-34-23-25-42-41(28-34)50-29-49(32-15-6-5-7-16-32)39-20-11-21-43(45(39)50)54(42,3)4/h5-28H,1-4H3
InChIKeyUPMRYLJYWVRICB-UHFFFAOYSA-N
MW713.73 g/mol
LogP8.31
Rot. Bonds4

About CID 156622945

CID 156622945 (PubChem CID 156622945) has the molecular formula C46H36BN5OSi and a molecular weight of 713.73 g/mol.

Molecular Properties

Compound NameCID 156622945
PubChem CID156622945
Molecular FormulaC46H36BN5OSi
Molecular Weight713.73 g/mol
Exact Mass713.28
IUPAC Name—
SMILESCc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2cc(Oc3ccc4c(c3)-n3[c-][n+](-c5ccccc5)c5cccc(c53)[Si]4(C)C)ccc21
InChIInChI=1S/C46H36BN5OSi/c1-30-13-10-14-31(2)44(30)51-38-24-22-33(27-40(38)52-46-36(18-12-26-48-46)35-17-8-9-19-37(35)47(51)52)53-34-23-25-42-41(28-34)50-29-49(32-15-6-5-7-16-32)39-20-11-21-43(45(39)50)54(42,3)4/h5-28H,1-4H3
InChIKeyUPMRYLJYWVRICB-UHFFFAOYSA-N
XLogP8.31
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.73
LogP ≤ 58.31
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 156623010
CID 156623010
CID 156623203
CID 156623203
CID 156622939
CID 156622939
CID 156623287
CID 156623287
CID 157337480
CID 157337480
CID 156622995
CID 156622995
CID 156622911
CID 156622911
CID 164729023
CID 164729023
CID 156622920
CID 156622920
21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 156623193
CID 164729192
CID 164729192
CID 172504684
CID 172504684

Frequently Asked Questions

What is the IUPAC name of CID 156622945?
The IUPAC name of CID 156622945 (CID 156622945) is not available.
What is the SMILES notation for CID 156622945?
The canonical SMILES for CID 156622945 is Cc1cccc(C)c1N1B2c3ccccc3-c3cccnc3N2c2cc(Oc3ccc4c(c3)-n3[c-][n+](-c5ccccc5)c5cccc(c53)[Si]4(C)C)ccc21.
What is the InChIKey of CID 156622945?
The InChIKey is UPMRYLJYWVRICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BN5OSi/c1-30-13-10-14-31(2)44(30)51-38-24-22-33(27-40(38)52-46-36(18-12-26-48-46)35-17-8-9-19-37(35)47(51)52)53-34-23-25-42-41(28-34)50-29-49(32-15-6-5-7-16-32)39-20-11-21-43(45(39)50)54(42,3)4/h5-28H,1-4H3.
What are the key properties of CID 156622945?
CID 156622945 has a molecular weight of 713.73 g/mol, XLogP of 8.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156622945 is sourced from PubChem (CID 156622945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).