CID 174124953

C59H54BN2S2 — CID 174124953

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6sc7ccccc7c6cc5n5c4c2[B]c2sc4ccc(C(C)(C)C)cc4c2-5)-c2ccc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C59H54BN2S2/c1-56(2,3)32-16-20-35(21-17-32)61-47-31-46-40(36-22-18-34(58(7,8)9)27-45(36)59(46,10)11)28-41(47)38-23-24-39-42-30-51-43(37-14-12-13-15-49(37)63-51)29-48(42)62-53(39)52(38)60-55-54(62)44-26-33(57(4,5)6)19-25-50(44)64-55/h12-31,61H,1-11H3
InChIKeyATLWTZJPMVKNAY-UHFFFAOYSA-N
MW866.04 g/mol
LogP15.94
Rot. Bonds3

About CID 174124953

CID 174124953 (PubChem CID 174124953) has the molecular formula C59H54BN2S2 and a molecular weight of 866.04 g/mol.

Molecular Properties

Compound NameCID 174124953
PubChem CID174124953
Molecular FormulaC59H54BN2S2
Molecular Weight866.04 g/mol
Exact Mass865.38
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6sc7ccccc7c6cc5n5c4c2[B]c2sc4ccc(C(C)(C)C)cc4c2-5)-c2ccc(C(C)(C)C)cc2C3(C)C)cc1
InChIInChI=1S/C59H54BN2S2/c1-56(2,3)32-16-20-35(21-17-32)61-47-31-46-40(36-22-18-34(58(7,8)9)27-45(36)59(46,10)11)28-41(47)38-23-24-39-42-30-51-43(37-14-12-13-15-49(37)63-51)29-48(42)62-53(39)52(38)60-55-54(62)44-26-33(57(4,5)6)19-25-50(44)64-55/h12-31,61H,1-11H3
InChIKeyATLWTZJPMVKNAY-UHFFFAOYSA-N
XLogP15.94
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.04
LogP ≤ 515.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 174123052
CID 174123052
CID 174124117
CID 174124117
CID 174122738
CID 174122738
CID 174121923
CID 174121923
CID 174121897
CID 174121897
CID 174122733
CID 174122733
CID 174122820
CID 174122820
CID 174122322
CID 174122322
CID 174123049
CID 174123049
CID 174122878
CID 174122878
CID 174122063
CID 174122063
CID 174124796
CID 174124796

Frequently Asked Questions

What is the IUPAC name of CID 174124953?
The IUPAC name of CID 174124953 (CID 174124953) is not available.
What is the SMILES notation for CID 174124953?
The canonical SMILES for CID 174124953 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2ccc4c5cc6sc7ccccc7c6cc5n5c4c2[B]c2sc4ccc(C(C)(C)C)cc4c2-5)-c2ccc(C(C)(C)C)cc2C3(C)C)cc1.
What is the InChIKey of CID 174124953?
The InChIKey is ATLWTZJPMVKNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H54BN2S2/c1-56(2,3)32-16-20-35(21-17-32)61-47-31-46-40(36-22-18-34(58(7,8)9)27-45(36)59(46,10)11)28-41(47)38-23-24-39-42-30-51-43(37-14-12-13-15-49(37)63-51)29-48(42)62-53(39)52(38)60-55-54(62)44-26-33(57(4,5)6)19-25-50(44)64-55/h12-31,61H,1-11H3.
What are the key properties of CID 174124953?
CID 174124953 has a molecular weight of 866.04 g/mol, XLogP of 15.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174124953 is sourced from PubChem (CID 174124953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).