CID 174072344

C30HB22NS — CID 174072344

IUPAC—
SMILES[B]c1c([B])c([B])c(S(c2c([B])c([B])c([B])c([B])c2[B])(c2c([B])c([B])c([B])c([B])c2[B])c2c([B])c([B])c3[nH]c4c([B])c([B])c([B])c([B])c4c3c2[B])c([B])c1[B]
InChIInChI=1S/C30HB22NS/c31-3-1-2-4(32)27(24(52)17(45)26(2)53-25(1)16(44)9(37)5(3)33)54(28-18(46)10(38)6(34)11(39)19(28)47,29-20(48)12(40)7(35)13(41)21(29)49)30-22(50)14(42)8(36)15(43)23(30)51/h53H
InChIKeyLJZFJLIURUAQJF-UHFFFAOYSA-N
MW645.28 g/mol
LogP-17.87
Rot. Bonds4

About CID 174072344

CID 174072344 (PubChem CID 174072344) has the molecular formula C30HB22NS and a molecular weight of 645.28 g/mol.

Molecular Properties

Compound NameCID 174072344
PubChem CID174072344
Molecular FormulaC30HB22NS
Molecular Weight645.28 g/mol
Exact Mass649.19
IUPAC Name—
SMILES[B]c1c([B])c([B])c(S(c2c([B])c([B])c([B])c([B])c2[B])(c2c([B])c([B])c([B])c([B])c2[B])c2c([B])c([B])c3[nH]c4c([B])c([B])c([B])c([B])c4c3c2[B])c([B])c1[B]
InChIInChI=1S/C30HB22NS/c31-3-1-2-4(32)27(24(52)17(45)26(2)53-25(1)16(44)9(37)5(3)33)54(28-18(46)10(38)6(34)11(39)19(28)47,29-20(48)12(40)7(35)13(41)21(29)49)30-22(50)14(42)8(36)15(43)23(30)51/h53H
InChIKeyLJZFJLIURUAQJF-UHFFFAOYSA-N
XLogP-17.87
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.28
LogP ≤ 5-17.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 174072344 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 174072344?
The IUPAC name of CID 174072344 (CID 174072344) is not available.
What is the SMILES notation for CID 174072344?
The canonical SMILES for CID 174072344 is [B]c1c([B])c([B])c(S(c2c([B])c([B])c([B])c([B])c2[B])(c2c([B])c([B])c([B])c([B])c2[B])c2c([B])c([B])c3[nH]c4c([B])c([B])c([B])c([B])c4c3c2[B])c([B])c1[B].
What is the InChIKey of CID 174072344?
The InChIKey is LJZFJLIURUAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30HB22NS/c31-3-1-2-4(32)27(24(52)17(45)26(2)53-25(1)16(44)9(37)5(3)33)54(28-18(46)10(38)6(34)11(39)19(28)47,29-20(48)12(40)7(35)13(41)21(29)49)30-22(50)14(42)8(36)15(43)23(30)51/h53H.
What are the key properties of CID 174072344?
CID 174072344 has a molecular weight of 645.28 g/mol, XLogP of -17.87, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174072344 is sourced from PubChem (CID 174072344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).