CID 175625775

C24H27B4I2N5O11S2 — CID 175625775

IUPAC—
SMILES[B]/B=S(\I)OC(=O)N(C)CC(=O)Nc1cc(COC(=O)n2cncn2)ccc1O[C@@H]1OC(C(=O)B(I)B=S=O)[C@@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C24H27B4I2N5O11S2/c1-12-13(2)20(43-14(3)36)22(45-19(12)21(38)28(29)27-47-41)44-17-6-5-15(9-42-24(40)35-11-31-10-32-35)7-16(17)33-18(37)8-34(4)23(39)46-48(30)26-25/h5-7,10-13,19-20,22H,8-9H2,1-4H3,(H,33,37)/t12-,13-,19?,20?,22+,48?/m0/s1
InChIKeyDTTJSZGEFMTULS-ZTFVJWIPSA-N
MW922.69 g/mol
LogP1.88
Rot. Bonds12

About CID 175625775

CID 175625775 (PubChem CID 175625775) has the molecular formula C24H27B4I2N5O11S2 and a molecular weight of 922.69 g/mol.

Molecular Properties

Compound NameCID 175625775
PubChem CID175625775
Molecular FormulaC24H27B4I2N5O11S2
Molecular Weight922.69 g/mol
Exact Mass922.96
IUPAC Name—
SMILES[B]/B=S(\I)OC(=O)N(C)CC(=O)Nc1cc(COC(=O)n2cncn2)ccc1O[C@@H]1OC(C(=O)B(I)B=S=O)[C@@H](C)[C@H](C)C1OC(C)=O
InChIInChI=1S/C24H27B4I2N5O11S2/c1-12-13(2)20(43-14(3)36)22(45-19(12)21(38)28(29)27-47-41)44-17-6-5-15(9-42-24(40)35-11-31-10-32-35)7-16(17)33-18(37)8-34(4)23(39)46-48(30)26-25/h5-7,10-13,19-20,22H,8-9H2,1-4H3,(H,33,37)/t12-,13-,19?,20?,22+,48?/m0/s1
InChIKeyDTTJSZGEFMTULS-ZTFVJWIPSA-N
XLogP1.88
TPSA194.55 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.69
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175625775?
The IUPAC name of CID 175625775 (CID 175625775) is not available.
What is the SMILES notation for CID 175625775?
The canonical SMILES for CID 175625775 is [B]/B=S(\I)OC(=O)N(C)CC(=O)Nc1cc(COC(=O)n2cncn2)ccc1O[C@@H]1OC(C(=O)B(I)B=S=O)[C@@H](C)[C@H](C)C1OC(C)=O.
What is the InChIKey of CID 175625775?
The InChIKey is DTTJSZGEFMTULS-ZTFVJWIPSA-N. The full InChI is InChI=1S/C24H27B4I2N5O11S2/c1-12-13(2)20(43-14(3)36)22(45-19(12)21(38)28(29)27-47-41)44-17-6-5-15(9-42-24(40)35-11-31-10-32-35)7-16(17)33-18(37)8-34(4)23(39)46-48(30)26-25/h5-7,10-13,19-20,22H,8-9H2,1-4H3,(H,33,37)/t12-,13-,19?,20?,22+,48?/m0/s1.
What are the key properties of CID 175625775?
CID 175625775 has a molecular weight of 922.69 g/mol, XLogP of 1.88, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175625775 is sourced from PubChem (CID 175625775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).