CID 156713598

C32H46BN3O2Si — CID 156713598

IUPAC—
SMILESCC1C2(CCN(Cc3ccccc3)CC2)CC12OB(O)c1cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c12
InChIInChI=1S/C32H46BN3O2Si/c1-22(2)39(23(3)4,24(5)6)36-16-13-27-29-28(19-34-30(27)36)33(37)38-32(29)21-31(25(32)7)14-17-35(18-15-31)20-26-11-9-8-10-12-26/h8-13,16,19,22-25,37H,14-15,17-18,20-21H2,1-7H3
InChIKeyIPGWVSUUEHCHPB-UHFFFAOYSA-N
MW543.64 g/mol
LogP6.30
Rot. Bonds6

About CID 156713598

CID 156713598 (PubChem CID 156713598) has the molecular formula C32H46BN3O2Si and a molecular weight of 543.64 g/mol.

Molecular Properties

Compound NameCID 156713598
PubChem CID156713598
Molecular FormulaC32H46BN3O2Si
Molecular Weight543.64 g/mol
Exact Mass543.35
IUPAC Name—
SMILESCC1C2(CCN(Cc3ccccc3)CC2)CC12OB(O)c1cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c12
InChIInChI=1S/C32H46BN3O2Si/c1-22(2)39(23(3)4,24(5)6)36-16-13-27-29-28(19-34-30(27)36)33(37)38-32(29)21-31(25(32)7)14-17-35(18-15-31)20-26-11-9-8-10-12-26/h8-13,16,19,22-25,37H,14-15,17-18,20-21H2,1-7H3
InChIKeyIPGWVSUUEHCHPB-UHFFFAOYSA-N
XLogP6.30
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 156713598?
The IUPAC name of CID 156713598 (CID 156713598) is not available.
What is the SMILES notation for CID 156713598?
The canonical SMILES for CID 156713598 is CC1C2(CCN(Cc3ccccc3)CC2)CC12OB(O)c1cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c12.
What is the InChIKey of CID 156713598?
The InChIKey is IPGWVSUUEHCHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BN3O2Si/c1-22(2)39(23(3)4,24(5)6)36-16-13-27-29-28(19-34-30(27)36)33(37)38-32(29)21-31(25(32)7)14-17-35(18-15-31)20-26-11-9-8-10-12-26/h8-13,16,19,22-25,37H,14-15,17-18,20-21H2,1-7H3.
What are the key properties of CID 156713598?
CID 156713598 has a molecular weight of 543.64 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156713598 is sourced from PubChem (CID 156713598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).