CID 174065948

C78H36B17N3S — CID 174065948

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cc(S(c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3ccccc3c3cc(-c4cccc(-n5c6c([B])c([B])c([B])c([B])c6c6c([B])c(-n7c8ccccc8c8ccccc87)c([B])c([B])c65)c4)ccc32)c([B])c1[B]
InChIInChI=1S/C78H36B17N3S/c79-58-54(59(80)65(86)69(90)64(58)85)48-35-43(99(40-19-4-1-5-20-40,41-21-6-2-7-22-41)42-23-8-3-9-24-42)36-49(55-60(81)66(87)70(91)67(88)61(55)82)75(48)97-52-30-15-12-27-46(52)47-34-38(31-32-53(47)97)37-17-16-18-39(33-37)96-76-56(62(83)68(89)71(92)72(76)93)57-63(84)78(74(95)73(94)77(57)96)98-50-28-13-10-25-44(50)45-26-11-14-29-51(45)98/h1-36H
InChIKeyGCHFCFYTWJKUPY-UHFFFAOYSA-N
MW1231.04 g/mol
LogP0.81
Rot. Bonds10

About CID 174065948

CID 174065948 (PubChem CID 174065948) has the molecular formula C78H36B17N3S and a molecular weight of 1231.04 g/mol.

Molecular Properties

Compound NameCID 174065948
PubChem CID174065948
Molecular FormulaC78H36B17N3S
Molecular Weight1231.04 g/mol
Exact Mass1233.42
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cc(S(c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3ccccc3c3cc(-c4cccc(-n5c6c([B])c([B])c([B])c([B])c6c6c([B])c(-n7c8ccccc8c8ccccc87)c([B])c([B])c65)c4)ccc32)c([B])c1[B]
InChIInChI=1S/C78H36B17N3S/c79-58-54(59(80)65(86)69(90)64(58)85)48-35-43(99(40-19-4-1-5-20-40,41-21-6-2-7-22-41)42-23-8-3-9-24-42)36-49(55-60(81)66(87)70(91)67(88)61(55)82)75(48)97-52-30-15-12-27-46(52)47-34-38(31-32-53(47)97)37-17-16-18-39(33-37)96-76-56(62(83)68(89)71(92)72(76)93)57-63(84)78(74(95)73(94)77(57)96)98-50-28-13-10-25-44(50)45-26-11-14-29-51(45)98/h1-36H
InChIKeyGCHFCFYTWJKUPY-UHFFFAOYSA-N
XLogP0.81
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001231.04
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 174065948?
The IUPAC name of CID 174065948 (CID 174065948) is not available.
What is the SMILES notation for CID 174065948?
The canonical SMILES for CID 174065948 is [B]c1c([B])c([B])c(-c2cc(S(c3ccccc3)(c3ccccc3)c3ccccc3)cc(-c3c([B])c([B])c([B])c([B])c3[B])c2-n2c3ccccc3c3cc(-c4cccc(-n5c6c([B])c([B])c([B])c([B])c6c6c([B])c(-n7c8ccccc8c8ccccc87)c([B])c([B])c65)c4)ccc32)c([B])c1[B].
What is the InChIKey of CID 174065948?
The InChIKey is GCHFCFYTWJKUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H36B17N3S/c79-58-54(59(80)65(86)69(90)64(58)85)48-35-43(99(40-19-4-1-5-20-40,41-21-6-2-7-22-41)42-23-8-3-9-24-42)36-49(55-60(81)66(87)70(91)67(88)61(55)82)75(48)97-52-30-15-12-27-46(52)47-34-38(31-32-53(47)97)37-17-16-18-39(33-37)96-76-56(62(83)68(89)71(92)72(76)93)57-63(84)78(74(95)73(94)77(57)96)98-50-28-13-10-25-44(50)45-26-11-14-29-51(45)98/h1-36H.
What are the key properties of CID 174065948?
CID 174065948 has a molecular weight of 1231.04 g/mol, XLogP of 0.81, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065948 is sourced from PubChem (CID 174065948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).