CID 174122468

C52H34BN2O2S — CID 174122468

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1
InChIInChI=1S/C52H34BN2O2S/c1-52(2,3)28-16-18-29(19-17-28)54-41-27-49-39(32-12-6-9-15-48(32)58-49)22-35(41)33-20-21-34-36-25-46-37(30-10-4-7-13-44(30)56-46)23-42(36)55-43-24-38-31-11-5-8-14-45(31)57-47(38)26-40(43)53-50(33)51(34)55/h4-27,54H,1-3H3
InChIKeyLNGFBFCMUROCSG-UHFFFAOYSA-N
MW761.74 g/mol
LogP13.63
Rot. Bonds3

About CID 174122468

CID 174122468 (PubChem CID 174122468) has the molecular formula C52H34BN2O2S and a molecular weight of 761.74 g/mol.

Molecular Properties

Compound NameCID 174122468
PubChem CID174122468
Molecular FormulaC52H34BN2O2S
Molecular Weight761.74 g/mol
Exact Mass761.24
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1
InChIInChI=1S/C52H34BN2O2S/c1-52(2,3)28-16-18-29(19-17-28)54-41-27-49-39(32-12-6-9-15-48(32)58-49)22-35(41)33-20-21-34-36-25-46-37(30-10-4-7-13-44(30)56-46)23-42(36)55-43-24-38-31-11-5-8-14-45(31)57-47(38)26-40(43)53-50(33)51(34)55/h4-27,54H,1-3H3
InChIKeyLNGFBFCMUROCSG-UHFFFAOYSA-N
XLogP13.63
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.74
LogP ≤ 513.63
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 174122499
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CID 174123026
CID 174127822
CID 174127822
CID 174122322
CID 174122322
CID 174128698
CID 174128698
CID 174122534
CID 174122534
CID 174122668
CID 174122668
CID 174123049
CID 174123049
CID 174122063
CID 174122063
CID 174127828
CID 174127828
CID 174122238
CID 174122238

Frequently Asked Questions

What is the IUPAC name of CID 174122468?
The IUPAC name of CID 174122468 (CID 174122468) is not available.
What is the SMILES notation for CID 174122468?
The canonical SMILES for CID 174122468 is CC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3oc5ccccc5c3cc2-4)cc1.
What is the InChIKey of CID 174122468?
The InChIKey is LNGFBFCMUROCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN2O2S/c1-52(2,3)28-16-18-29(19-17-28)54-41-27-49-39(32-12-6-9-15-48(32)58-49)22-35(41)33-20-21-34-36-25-46-37(30-10-4-7-13-44(30)56-46)23-42(36)55-43-24-38-31-11-5-8-14-45(31)57-47(38)26-40(43)53-50(33)51(34)55/h4-27,54H,1-3H3.
What are the key properties of CID 174122468?
CID 174122468 has a molecular weight of 761.74 g/mol, XLogP of 13.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174122468 is sourced from PubChem (CID 174122468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).