CID 174066161

C78H42B10N2S2 — CID 174066161

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(-n4c5ccccc5c5cccc(-c6ccccc6-c6cccc7sc8ccccc8c67)c54)ccc32)c([B])c1[B]
InChIInChI=1S/C78H42B10N2S2/c79-67-65(68(80)72(84)75(87)71(67)83)57-41-47(92(44-20-4-1-5-21-44,45-22-6-2-7-23-45)46-24-8-3-9-25-46)42-58(66-69(81)73(85)76(88)74(86)70(66)82)78(57)90-60-35-16-13-29-51(60)56-40-43(38-39-61(56)90)89-59-34-15-12-28-50(59)54-33-18-32-53(77(54)89)49-27-11-10-26-48(49)52-31-19-37-63-64(52)55-30-14-17-36-62(55)91-63/h1-42H
InChIKeyWZGAKZPILUCPDC-UHFFFAOYSA-N
MW1179.46 g/mol
LogP10.20
Rot. Bonds10

About CID 174066161

CID 174066161 (PubChem CID 174066161) has the molecular formula C78H42B10N2S2 and a molecular weight of 1179.46 g/mol.

Molecular Properties

Compound NameCID 174066161
PubChem CID174066161
Molecular FormulaC78H42B10N2S2
Molecular Weight1179.46 g/mol
Exact Mass1180.37
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(-n4c5ccccc5c5cccc(-c6ccccc6-c6cccc7sc8ccccc8c67)c54)ccc32)c([B])c1[B]
InChIInChI=1S/C78H42B10N2S2/c79-67-65(68(80)72(84)75(87)71(67)83)57-41-47(92(44-20-4-1-5-21-44,45-22-6-2-7-23-45)46-24-8-3-9-25-46)42-58(66-69(81)73(85)76(88)74(86)70(66)82)78(57)90-60-35-16-13-29-51(60)56-40-43(38-39-61(56)90)89-59-34-15-12-28-50(59)54-33-18-32-53(77(54)89)49-27-11-10-26-48(49)52-31-19-37-63-64(52)55-30-14-17-36-62(55)91-63/h1-42H
InChIKeyWZGAKZPILUCPDC-UHFFFAOYSA-N
XLogP10.20
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.46
LogP ≤ 510.20
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

CID 174066150
CID 174066150
[4-[3-(1-dibenzothiophen-1-ylcarbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-triphenylsilane
CID 168762399
1-dibenzothiophen-1-yl-9-phenylcarbazole
CID 137466628
CID 174065948
CID 174065948
CID 174065932
CID 174065932
5-[4-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430597
diphenyl-(9-phenylcarbazol-3-yl)-[4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-λ4-sulfane
CID 170248955
CID 174096976
CID 174096976
3-carbazol-9-yl-9-[2,6-di(dibenzothiophen-2-yl)phenyl]carbazole
CID 164733108
10-phenyl-9-[2-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828067
3,7-di(carbazol-9-yl)-11-dibenzothiophen-1-yl-10-phenylindolo[1,2-a]benzimidazole
CID 139407574
CID 174151035
CID 174151035

Frequently Asked Questions

What is the IUPAC name of CID 174066161?
The IUPAC name of CID 174066161 (CID 174066161) is not available.
What is the SMILES notation for CID 174066161?
The canonical SMILES for CID 174066161 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(-n4c5ccccc5c5cccc(-c6ccccc6-c6cccc7sc8ccccc8c67)c54)ccc32)c([B])c1[B].
What is the InChIKey of CID 174066161?
The InChIKey is WZGAKZPILUCPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H42B10N2S2/c79-67-65(68(80)72(84)75(87)71(67)83)57-41-47(92(44-20-4-1-5-21-44,45-22-6-2-7-23-45)46-24-8-3-9-25-46)42-58(66-69(81)73(85)76(88)74(86)70(66)82)78(57)90-60-35-16-13-29-51(60)56-40-43(38-39-61(56)90)89-59-34-15-12-28-50(59)54-33-18-32-53(77(54)89)49-27-11-10-26-48(49)52-31-19-37-63-64(52)55-30-14-17-36-62(55)91-63/h1-42H.
What are the key properties of CID 174066161?
CID 174066161 has a molecular weight of 1179.46 g/mol, XLogP of 10.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174066161 is sourced from PubChem (CID 174066161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).