CID 163771003

C36H26BCl4N5O2P — CID 163771003

IUPAC—
SMILESC.N#CC1=C(c2ccccc2)CC(c2ccccc2)=NC1=O.N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1.O=P(Cl)(Cl)Cl.[B]
InChIInChI=1S/C18H12N2O.C17H10ClN3.CH4.B.Cl3OP/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14;18-16-14(11-19)15(12-7-3-1-4-8-12)20-17(21-16)13-9-5-2-6-10-13;;;1-5(2,3)4/h1-10H,11H2;1-10H;1H4;;
InChIKeyXBMSVLLWMHPTDB-UHFFFAOYSA-N
MW744.24 g/mol
LogP10.79
Rot. Bonds4

About CID 163771003

CID 163771003 (PubChem CID 163771003) has the molecular formula C36H26BCl4N5O2P and a molecular weight of 744.24 g/mol.

Molecular Properties

Compound NameCID 163771003
PubChem CID163771003
Molecular FormulaC36H26BCl4N5O2P
Molecular Weight744.24 g/mol
Exact Mass742.07
IUPAC Name—
SMILESC.N#CC1=C(c2ccccc2)CC(c2ccccc2)=NC1=O.N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1.O=P(Cl)(Cl)Cl.[B]
InChIInChI=1S/C18H12N2O.C17H10ClN3.CH4.B.Cl3OP/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14;18-16-14(11-19)15(12-7-3-1-4-8-12)20-17(21-16)13-9-5-2-6-10-13;;;1-5(2,3)4/h1-10H,11H2;1-10H;1H4;;
InChIKeyXBMSVLLWMHPTDB-UHFFFAOYSA-N
XLogP10.79
TPSA119.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.24
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 163771003 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 163771003?
The IUPAC name of CID 163771003 (CID 163771003) is not available.
What is the SMILES notation for CID 163771003?
The canonical SMILES for CID 163771003 is C.N#CC1=C(c2ccccc2)CC(c2ccccc2)=NC1=O.N#Cc1c(Cl)nc(-c2ccccc2)nc1-c1ccccc1.O=P(Cl)(Cl)Cl.[B].
What is the InChIKey of CID 163771003?
The InChIKey is XBMSVLLWMHPTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O.C17H10ClN3.CH4.B.Cl3OP/c19-12-16-15(13-7-3-1-4-8-13)11-17(20-18(16)21)14-9-5-2-6-10-14;18-16-14(11-19)15(12-7-3-1-4-8-12)20-17(21-16)13-9-5-2-6-10-13;;;1-5(2,3)4/h1-10H,11H2;1-10H;1H4;;.
What are the key properties of CID 163771003?
CID 163771003 has a molecular weight of 744.24 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163771003 is sourced from PubChem (CID 163771003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).