CID 174065932

C66H36B10N2S — CID 174065932

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(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc32)c([B])c1[B]
InChIInChI=1S/C66H36B10N2S/c67-56-54(57(68)61(72)64(75)60(56)71)47-35-41(79(38-18-4-1-5-19-38,39-20-6-2-7-21-39)40-22-8-3-9-23-40)36-48(55-58(69)62(73)65(76)63(74)59(55)70)66(47)78-52-31-17-13-27-45(52)46-34-37(32-33-53(46)78)42-24-10-14-28-49(42)77-50-29-15-11-25-43(50)44-26-12-16-30-51(44)77/h1-36H
InChIKeyWZDTWSDLPCVDDG-UHFFFAOYSA-N
MW997.22 g/mol
LogP6.16
Rot. Bonds9

About CID 174065932

CID 174065932 (PubChem CID 174065932) has the molecular formula C66H36B10N2S and a molecular weight of 997.22 g/mol.

Molecular Properties

Compound NameCID 174065932
PubChem CID174065932
Molecular FormulaC66H36B10N2S
Molecular Weight997.22 g/mol
Exact Mass998.35
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(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc32)c([B])c1[B]
InChIInChI=1S/C66H36B10N2S/c67-56-54(57(68)61(72)64(75)60(56)71)47-35-41(79(38-18-4-1-5-19-38,39-20-6-2-7-21-39)40-22-8-3-9-23-40)36-48(55-58(69)62(73)65(76)63(74)59(55)70)66(47)78-52-31-17-13-27-45(52)46-34-37(32-33-53(46)78)42-24-10-14-28-49(42)77-50-29-15-11-25-43(50)44-26-12-16-30-51(44)77/h1-36H
InChIKeyWZDTWSDLPCVDDG-UHFFFAOYSA-N
XLogP6.16
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.22
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174065948
CID 174065948
CID 169131814
CID 169131814
CID 174066150
CID 174066150
CID 174066161
CID 174066161
3-(2-carbazol-9-ylphenyl)-9-(2-methylphenyl)carbazole
CID 164986167
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713
3-(2-carbazol-9-ylphenyl)-9-[3-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 170060036
3-(9-phenylcarbazol-3-yl)-9-[2-[3-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590325
CID 174096227
CID 174096227
3-(3-carbazol-9-ylphenyl)-9-[2-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 170060135
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590699
3-(4-chlorophenyl)-9-[2-(4-phenylphenyl)phenyl]carbazole
CID 167454727

Frequently Asked Questions

What is the IUPAC name of CID 174065932?
The IUPAC name of CID 174065932 (CID 174065932) is not available.
What is the SMILES notation for CID 174065932?
The canonical SMILES for CID 174065932 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(-c4ccccc4-n4c5ccccc5c5ccccc54)ccc32)c([B])c1[B].
What is the InChIKey of CID 174065932?
The InChIKey is WZDTWSDLPCVDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36B10N2S/c67-56-54(57(68)61(72)64(75)60(56)71)47-35-41(79(38-18-4-1-5-19-38,39-20-6-2-7-21-39)40-22-8-3-9-23-40)36-48(55-58(69)62(73)65(76)63(74)59(55)70)66(47)78-52-31-17-13-27-45(52)46-34-37(32-33-53(46)78)42-24-10-14-28-49(42)77-50-29-15-11-25-43(50)44-26-12-16-30-51(44)77/h1-36H.
What are the key properties of CID 174065932?
CID 174065932 has a molecular weight of 997.22 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174065932 is sourced from PubChem (CID 174065932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).