CID 87991236

C24H38B2N3Ti — CID 87991236

IUPAC—
SMILESCC(C)N([B]B(N(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C)C(C)C.[Ti]
InChIInChI=1S/C24H38B2N3.Ti/c1-19(2)27(20(3)4)25-26(28(21(5)6)22(7)8)29(23-15-11-9-12-16-23)24-17-13-10-14-18-24;/h9-22H,1-8H3;
InChIKeyGRXLHQLDIVIDNU-UHFFFAOYSA-N
MW438.08 g/mol
LogP5.66
Rot. Bonds10

About CID 87991236

CID 87991236 (PubChem CID 87991236) has the molecular formula C24H38B2N3Ti and a molecular weight of 438.08 g/mol.

Molecular Properties

Compound NameCID 87991236
PubChem CID87991236
Molecular FormulaC24H38B2N3Ti
Molecular Weight438.08 g/mol
Exact Mass438.27
IUPAC Name—
SMILESCC(C)N([B]B(N(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C)C(C)C.[Ti]
InChIInChI=1S/C24H38B2N3.Ti/c1-19(2)27(20(3)4)25-26(28(21(5)6)22(7)8)29(23-15-11-9-12-16-23)24-17-13-10-14-18-24;/h9-22H,1-8H3;
InChIKeyGRXLHQLDIVIDNU-UHFFFAOYSA-N
XLogP5.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.08
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 87991236?
The IUPAC name of CID 87991236 (CID 87991236) is not available.
What is the SMILES notation for CID 87991236?
The canonical SMILES for CID 87991236 is CC(C)N([B]B(N(c1ccccc1)c1ccccc1)N(C(C)C)C(C)C)C(C)C.[Ti].
What is the InChIKey of CID 87991236?
The InChIKey is GRXLHQLDIVIDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38B2N3.Ti/c1-19(2)27(20(3)4)25-26(28(21(5)6)22(7)8)29(23-15-11-9-12-16-23)24-17-13-10-14-18-24;/h9-22H,1-8H3;.
What are the key properties of CID 87991236?
CID 87991236 has a molecular weight of 438.08 g/mol, XLogP of 5.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87991236 is sourced from PubChem (CID 87991236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).