CID 174124234

C66H52BN2OS2 — CID 174124234

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4cc(C(Cc5ccccc5)c5ccccc5)ccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2sc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C66H52BN2OS2/c1-65(2,3)41-22-25-43(26-23-41)68-54-36-60-52(45-27-21-40(32-59(45)71-60)48(39-17-11-8-12-18-39)31-38-15-9-7-10-16-38)34-49(54)46-28-29-47-50-35-51-44-19-13-14-20-56(44)70-57(51)37-55(50)69-62(47)61(46)67-64-63(69)53-33-42(66(4,5)6)24-30-58(53)72-64/h7-30,32-37,48,68H,31H2,1-6H3
InChIKeyJGGWCHOTEZDMNK-UHFFFAOYSA-N
MW964.10 g/mol
LogP17.61
Rot. Bonds7

About CID 174124234

CID 174124234 (PubChem CID 174124234) has the molecular formula C66H52BN2OS2 and a molecular weight of 964.10 g/mol.

Molecular Properties

Compound NameCID 174124234
PubChem CID174124234
Molecular FormulaC66H52BN2OS2
Molecular Weight964.10 g/mol
Exact Mass963.36
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3sc4cc(C(Cc5ccccc5)c5ccccc5)ccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2sc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1
InChIInChI=1S/C66H52BN2OS2/c1-65(2,3)41-22-25-43(26-23-41)68-54-36-60-52(45-27-21-40(32-59(45)71-60)48(39-17-11-8-12-18-39)31-38-15-9-7-10-16-38)34-49(54)46-28-29-47-50-35-51-44-19-13-14-20-56(44)70-57(51)37-55(50)69-62(47)61(46)67-64-63(69)53-33-42(66(4,5)6)24-30-58(53)72-64/h7-30,32-37,48,68H,31H2,1-6H3
InChIKeyJGGWCHOTEZDMNK-UHFFFAOYSA-N
XLogP17.61
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.10
LogP ≤ 517.61
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

CID 174124117
CID 174124117
CID 174122499
CID 174122499
CID 174122955
CID 174122955
CID 174122468
CID 174122468
CID 174123026
CID 174123026
CID 174124422
CID 174124422
CID 174124953
CID 174124953
CID 174124670
CID 174124670
CID 174127822
CID 174127822
CID 174122322
CID 174122322
CID 174124668
CID 174124668
CID 174124796
CID 174124796

Frequently Asked Questions

What is the IUPAC name of CID 174124234?
The IUPAC name of CID 174124234 (CID 174124234) is not available.
What is the SMILES notation for CID 174124234?
The canonical SMILES for CID 174124234 is CC(C)(C)c1ccc(Nc2cc3sc4cc(C(Cc5ccccc5)c5ccccc5)ccc4c3cc2-c2ccc3c4cc5c(cc4n4c3c2[B]c2sc3ccc(C(C)(C)C)cc3c2-4)oc2ccccc25)cc1.
What is the InChIKey of CID 174124234?
The InChIKey is JGGWCHOTEZDMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H52BN2OS2/c1-65(2,3)41-22-25-43(26-23-41)68-54-36-60-52(45-27-21-40(32-59(45)71-60)48(39-17-11-8-12-18-39)31-38-15-9-7-10-16-38)34-49(54)46-28-29-47-50-35-51-44-19-13-14-20-56(44)70-57(51)37-55(50)69-62(47)61(46)67-64-63(69)53-33-42(66(4,5)6)24-30-58(53)72-64/h7-30,32-37,48,68H,31H2,1-6H3.
What are the key properties of CID 174124234?
CID 174124234 has a molecular weight of 964.10 g/mol, XLogP of 17.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124234 is sourced from PubChem (CID 174124234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).