CID 174122499

C52H34BN2OS2 — CID 174122499

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)cc1
InChIInChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-26-48-38(31-11-5-8-14-46(31)57-48)22-35(41)33-20-21-34-36-25-45-37(30-10-4-7-13-44(30)56-45)24-42(36)55-43-27-49-39(23-40(43)53-50(33)51(34)55)32-12-6-9-15-47(32)58-49/h4-27,54H,1-3H3
InChIKeyHWDOVMBFYRYZBO-UHFFFAOYSA-N
MW777.80 g/mol
LogP14.10
Rot. Bonds3

About CID 174122499

CID 174122499 (PubChem CID 174122499) has the molecular formula C52H34BN2OS2 and a molecular weight of 777.80 g/mol.

Molecular Properties

Compound NameCID 174122499
PubChem CID174122499
Molecular FormulaC52H34BN2OS2
Molecular Weight777.80 g/mol
Exact Mass777.22
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)cc1
InChIInChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-26-48-38(31-11-5-8-14-46(31)57-48)22-35(41)33-20-21-34-36-25-45-37(30-10-4-7-13-44(30)56-45)24-42(36)55-43-27-49-39(23-40(43)53-50(33)51(34)55)32-12-6-9-15-47(32)58-49/h4-27,54H,1-3H3
InChIKeyHWDOVMBFYRYZBO-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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Frequently Asked Questions

What is the IUPAC name of CID 174122499?
The IUPAC name of CID 174122499 (CID 174122499) is not available.
What is the SMILES notation for CID 174122499?
The canonical SMILES for CID 174122499 is CC(C)(C)c1ccc(Nc2cc3sc4ccccc4c3cc2-c2ccc3c4cc5oc6ccccc6c5cc4n4c3c2[B]c2cc3c(cc2-4)sc2ccccc23)cc1.
What is the InChIKey of CID 174122499?
The InChIKey is HWDOVMBFYRYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN2OS2/c1-52(2,3)28-16-18-29(19-17-28)54-41-26-48-38(31-11-5-8-14-46(31)57-48)22-35(41)33-20-21-34-36-25-45-37(30-10-4-7-13-44(30)56-45)24-42(36)55-43-27-49-39(23-40(43)53-50(33)51(34)55)32-12-6-9-15-47(32)58-49/h4-27,54H,1-3H3.
What are the key properties of CID 174122499?
CID 174122499 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 174122499 is sourced from PubChem (CID 174122499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).