CID 15965783

C33H31ClN4SiTi+ — CID 15965783

IUPAC—
SMILESC[Si](C)([N-]/C(=N/c1ccccc1)c1ccccc1)N(C(=[N-])c1ccccc1)c1ccccc1.Cl[Ti+3].[CH]1[CH][CH][CH][CH]1
InChIInChI=1S/C28H26N4Si.C5H5.ClH.Ti/c1-33(2,31-28(24-17-9-4-10-18-24)30-25-19-11-5-12-20-25)32(26-21-13-6-14-22-26)27(29)23-15-7-3-8-16-23;1-2-4-5-3-1;;/h3-22H,1-2H3;1-5H;1H;/q-2;;;+4/p-1
InChIKeyBNUFJUYRGPWKPQ-UHFFFAOYSA-M
MW595.05 g/mol
LogP9.07
Rot. Bonds6

About CID 15965783

CID 15965783 (PubChem CID 15965783) has the molecular formula C33H31ClN4SiTi+ and a molecular weight of 595.05 g/mol.

Molecular Properties

Compound NameCID 15965783
PubChem CID15965783
Molecular FormulaC33H31ClN4SiTi+
Molecular Weight595.05 g/mol
Exact Mass594.15
IUPAC Name—
SMILESC[Si](C)([N-]/C(=N/c1ccccc1)c1ccccc1)N(C(=[N-])c1ccccc1)c1ccccc1.Cl[Ti+3].[CH]1[CH][CH][CH][CH]1
InChIInChI=1S/C28H26N4Si.C5H5.ClH.Ti/c1-33(2,31-28(24-17-9-4-10-18-24)30-25-19-11-5-12-20-25)32(26-21-13-6-14-22-26)27(29)23-15-7-3-8-16-23;1-2-4-5-3-1;;/h3-22H,1-2H3;1-5H;1H;/q-2;;;+4/p-1
InChIKeyBNUFJUYRGPWKPQ-UHFFFAOYSA-M
XLogP9.07
TPSA52.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.05
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 15965783?
The IUPAC name of CID 15965783 (CID 15965783) is not available.
What is the SMILES notation for CID 15965783?
The canonical SMILES for CID 15965783 is C[Si](C)([N-]/C(=N/c1ccccc1)c1ccccc1)N(C(=[N-])c1ccccc1)c1ccccc1.Cl[Ti+3].[CH]1[CH][CH][CH][CH]1.
What is the InChIKey of CID 15965783?
The InChIKey is BNUFJUYRGPWKPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H26N4Si.C5H5.ClH.Ti/c1-33(2,31-28(24-17-9-4-10-18-24)30-25-19-11-5-12-20-25)32(26-21-13-6-14-22-26)27(29)23-15-7-3-8-16-23;1-2-4-5-3-1;;/h3-22H,1-2H3;1-5H;1H;/q-2;;;+4/p-1.
What are the key properties of CID 15965783?
CID 15965783 has a molecular weight of 595.05 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15965783 is sourced from PubChem (CID 15965783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).