CID 174122955

C52H34BN2OS2 — CID 174122955

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5sc6ccccc6c5cc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1
InChIInChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-27-49-38(31-11-5-8-14-46(31)58-49)22-35(41)33-20-21-34-36-25-48-39(32-12-6-9-15-47(32)57-48)24-42(36)55-43-23-37-30-10-4-7-13-44(30)56-45(37)26-40(43)53-50(33)51(34)55/h4-27,54H,1-3H3
InChIKeyULRFLRHRUOPDOM-UHFFFAOYSA-N
MW777.80 g/mol
LogP14.10
Rot. Bonds3

About CID 174122955

CID 174122955 (PubChem CID 174122955) has the molecular formula C52H34BN2OS2 and a molecular weight of 777.80 g/mol.

Molecular Properties

Compound NameCID 174122955
PubChem CID174122955
Molecular FormulaC52H34BN2OS2
Molecular Weight777.80 g/mol
Exact Mass777.22
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5sc6ccccc6c5cc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1
InChIInChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-27-49-38(31-11-5-8-14-46(31)58-49)22-35(41)33-20-21-34-36-25-48-39(32-12-6-9-15-47(32)57-48)24-42(36)55-43-23-37-30-10-4-7-13-44(30)56-45(37)26-40(43)53-50(33)51(34)55/h4-27,54H,1-3H3
InChIKeyULRFLRHRUOPDOM-UHFFFAOYSA-N
XLogP14.10
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.80
LogP ≤ 514.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174127822
CID 174122322
CID 174122322
CID 174128698
CID 174128698
CID 174123049
CID 174123049
CID 174122534
CID 174122534
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CID 174122063
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CID 174122238

Frequently Asked Questions

What is the IUPAC name of CID 174122955?
The IUPAC name of CID 174122955 (CID 174122955) is not available.
What is the SMILES notation for CID 174122955?
The canonical SMILES for CID 174122955 is CC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5sc6ccccc6c5cc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1.
What is the InChIKey of CID 174122955?
The InChIKey is ULRFLRHRUOPDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-27-49-38(31-11-5-8-14-46(31)58-49)22-35(41)33-20-21-34-36-25-48-39(32-12-6-9-15-47(32)57-48)24-42(36)55-43-23-37-30-10-4-7-13-44(30)56-45(37)26-40(43)53-50(33)51(34)55/h4-27,54H,1-3H3.
What are the key properties of CID 174122955?
CID 174122955 has a molecular weight of 777.80 g/mol, XLogP of 14.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122955 is sourced from PubChem (CID 174122955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).