CID 123267099

C35H36BN2Si — CID 123267099

IUPAC—
SMILESCCC(=C[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36BN2Si/c1-2-28(25-33(29-15-7-3-8-16-29)30-17-9-4-10-18-30)26-39-27-38-24-23-37-35(38)36-34(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-24,26,33-34H,2,25,27,39H2,1H3
InChIKeyAWNGAGIINPCNLY-UHFFFAOYSA-N
MW523.59 g/mol
LogP6.64
Rot. Bonds12

About CID 123267099

CID 123267099 (PubChem CID 123267099) has the molecular formula C35H36BN2Si and a molecular weight of 523.59 g/mol.

Molecular Properties

Compound NameCID 123267099
PubChem CID123267099
Molecular FormulaC35H36BN2Si
Molecular Weight523.59 g/mol
Exact Mass523.27
IUPAC Name—
SMILESCCC(=C[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H36BN2Si/c1-2-28(25-33(29-15-7-3-8-16-29)30-17-9-4-10-18-30)26-39-27-38-24-23-37-35(38)36-34(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-24,26,33-34H,2,25,27,39H2,1H3
InChIKeyAWNGAGIINPCNLY-UHFFFAOYSA-N
XLogP6.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123267099?
The IUPAC name of CID 123267099 (CID 123267099) is not available.
What is the SMILES notation for CID 123267099?
The canonical SMILES for CID 123267099 is CCC(=C[SiH2]Cn1ccnc1[B]C(c1ccccc1)c1ccccc1)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 123267099?
The InChIKey is AWNGAGIINPCNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36BN2Si/c1-2-28(25-33(29-15-7-3-8-16-29)30-17-9-4-10-18-30)26-39-27-38-24-23-37-35(38)36-34(31-19-11-5-12-20-31)32-21-13-6-14-22-32/h3-24,26,33-34H,2,25,27,39H2,1H3.
What are the key properties of CID 123267099?
CID 123267099 has a molecular weight of 523.59 g/mol, XLogP of 6.64, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123267099 is sourced from PubChem (CID 123267099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).