CID 174127822

C52H34BN2O2S — CID 174127822

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)oc2ccccc25)cc1
InChIInChI=1S/C52H34BN2O2S/c1-52(2,3)28-16-18-29(19-17-28)54-39-26-45-36(30-10-4-7-13-42(30)57-45)24-35(39)32-20-21-34-48-40(22-23-44-49(48)33-12-5-8-14-43(33)56-44)55-41-27-47-37(25-38(41)53-50(32)51(34)55)31-11-6-9-15-46(31)58-47/h4-27,54H,1-3H3
InChIKeyMDMBZFPFEYESFA-UHFFFAOYSA-N
MW761.74 g/mol
LogP13.63
Rot. Bonds3

About CID 174127822

CID 174127822 (PubChem CID 174127822) has the molecular formula C52H34BN2O2S and a molecular weight of 761.74 g/mol.

Molecular Properties

Compound NameCID 174127822
PubChem CID174127822
Molecular FormulaC52H34BN2O2S
Molecular Weight761.74 g/mol
Exact Mass761.24
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)oc2ccccc25)cc1
InChIInChI=1S/C52H34BN2O2S/c1-52(2,3)28-16-18-29(19-17-28)54-39-26-45-36(30-10-4-7-13-42(30)57-45)24-35(39)32-20-21-34-48-40(22-23-44-49(48)33-12-5-8-14-43(33)56-44)55-41-27-47-37(25-38(41)53-50(32)51(34)55)31-11-6-9-15-46(31)58-47/h4-27,54H,1-3H3
InChIKeyMDMBZFPFEYESFA-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 174122468
CID 174122468
CID 174128698
CID 174128698
CID 174127687
CID 174127687
CID 174122322
CID 174122322
CID 174120744
CID 174120744
CID 174120360
CID 174120360
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CID 174124422

Frequently Asked Questions

What is the IUPAC name of CID 174127822?
The IUPAC name of CID 174127822 (CID 174127822) is not available.
What is the SMILES notation for CID 174127822?
The canonical SMILES for CID 174127822 is CC(C)(C)c1ccc(Nc2cc3oc4ccccc4c3cc2-c2ccc3c4c5c(ccc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)oc2ccccc25)cc1.
What is the InChIKey of CID 174127822?
The InChIKey is MDMBZFPFEYESFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN2O2S/c1-52(2,3)28-16-18-29(19-17-28)54-39-26-45-36(30-10-4-7-13-42(30)57-45)24-35(39)32-20-21-34-48-40(22-23-44-49(48)33-12-5-8-14-43(33)56-44)55-41-27-47-37(25-38(41)53-50(32)51(34)55)31-11-6-9-15-46(31)58-47/h4-27,54H,1-3H3.
What are the key properties of CID 174127822?
CID 174127822 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 174127822 is sourced from PubChem (CID 174127822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).