CID 174114295

C66H62BN2S — CID 174114295

IUPAC—
SMILESCc1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2cc(-c3ccccc3-c3ccccc3)c3c4cc6c(cc4n4c3c2[B]c2cc(C)ccc2-4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C66H62BN2S/c1-38-20-23-41(24-21-38)68-55-37-59-45(46-33-50-53(36-58(46)70-59)66(9,10)29-27-63(50,3)4)31-44(55)48-32-47(43-19-15-14-18-42(43)40-16-12-11-13-17-40)60-49-34-51-52(65(7,8)28-26-64(51,5)6)35-57(49)69-56-25-22-39(2)30-54(56)67-61(48)62(60)69/h11-25,30-37,68H,26-29H2,1-10H3
InChIKeyTZLLLRGSDURWMO-UHFFFAOYSA-N
MW926.12 g/mol
LogP17.18
Rot. Bonds5

About CID 174114295

CID 174114295 (PubChem CID 174114295) has the molecular formula C66H62BN2S and a molecular weight of 926.12 g/mol.

Molecular Properties

Compound NameCID 174114295
PubChem CID174114295
Molecular FormulaC66H62BN2S
Molecular Weight926.12 g/mol
Exact Mass925.47
IUPAC Name—
SMILESCc1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2cc(-c3ccccc3-c3ccccc3)c3c4cc6c(cc4n4c3c2[B]c2cc(C)ccc2-4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc1
InChIInChI=1S/C66H62BN2S/c1-38-20-23-41(24-21-38)68-55-37-59-45(46-33-50-53(36-58(46)70-59)66(9,10)29-27-63(50,3)4)31-44(55)48-32-47(43-19-15-14-18-42(43)40-16-12-11-13-17-40)60-49-34-51-52(65(7,8)28-26-64(51,5)6)35-57(49)69-56-25-22-39(2)30-54(56)67-61(48)62(60)69/h11-25,30-37,68H,26-29H2,1-10H3
InChIKeyTZLLLRGSDURWMO-UHFFFAOYSA-N
XLogP17.18
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.12
LogP ≤ 517.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174114150
CID 174114150
CID 174114204
CID 174114204
CID 174113633
CID 174113633
CID 174114845
CID 174114845
CID 174113646
CID 174113646
CID 174114336
CID 174114336
CID 174123049
CID 174123049
CID 174115255
CID 174115255
CID 174122030
CID 174122030
CID 174122878
CID 174122878
CID 174114461
CID 174114461
CID 174113883
CID 174113883

Frequently Asked Questions

What is the IUPAC name of CID 174114295?
The IUPAC name of CID 174114295 (CID 174114295) is not available.
What is the SMILES notation for CID 174114295?
The canonical SMILES for CID 174114295 is Cc1ccc(Nc2cc3sc4cc5c(cc4c3cc2-c2cc(-c3ccccc3-c3ccccc3)c3c4cc6c(cc4n4c3c2[B]c2cc(C)ccc2-4)C(C)(C)CCC6(C)C)C(C)(C)CCC5(C)C)cc1.
What is the InChIKey of CID 174114295?
The InChIKey is TZLLLRGSDURWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H62BN2S/c1-38-20-23-41(24-21-38)68-55-37-59-45(46-33-50-53(36-58(46)70-59)66(9,10)29-27-63(50,3)4)31-44(55)48-32-47(43-19-15-14-18-42(43)40-16-12-11-13-17-40)60-49-34-51-52(65(7,8)28-26-64(51,5)6)35-57(49)69-56-25-22-39(2)30-54(56)67-61(48)62(60)69/h11-25,30-37,68H,26-29H2,1-10H3.
What are the key properties of CID 174114295?
CID 174114295 has a molecular weight of 926.12 g/mol, XLogP of 17.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114295 is sourced from PubChem (CID 174114295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).