CID 174088947

C48H22B12N2S — CID 174088947

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1cc(-n3c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c43)ccc1n2-c1cccc(S(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H22B12N2S/c49-34-31-29-22-24(62-47-32(35(50)38(53)41(56)44(47)59)33-36(51)39(54)42(57)45(60)48(33)62)19-20-30(29)61(46(31)43(58)40(55)37(34)52)23-11-10-18-28(21-23)63(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-22H
InChIKeyBLOZTMMIOFLHFY-UHFFFAOYSA-N
MW788.53 g/mol
LogP-1.25
Rot. Bonds6

About CID 174088947

CID 174088947 (PubChem CID 174088947) has the molecular formula C48H22B12N2S and a molecular weight of 788.53 g/mol.

Molecular Properties

Compound NameCID 174088947
PubChem CID174088947
Molecular FormulaC48H22B12N2S
Molecular Weight788.53 g/mol
Exact Mass790.26
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1cc(-n3c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c43)ccc1n2-c1cccc(S(c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C48H22B12N2S/c49-34-31-29-22-24(62-47-32(35(50)38(53)41(56)44(47)59)33-36(51)39(54)42(57)45(60)48(33)62)19-20-30(29)61(46(31)43(58)40(55)37(34)52)23-11-10-18-28(21-23)63(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-22H
InChIKeyBLOZTMMIOFLHFY-UHFFFAOYSA-N
XLogP-1.25
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500788.53
LogP ≤ 5-1.25
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 174096689
CID 174096689
triphenyl-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]-λ4-sulfane
CID 167052172
triphenyl-[9-phenyl-6-(triphenyl-λ4-sulfanyl)carbazol-3-yl]-λ4-sulfane
CID 138489099
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174095915
CID 174095915
CID 174066150
CID 174066150
CID 174096068
CID 174096068
CID 174066161
CID 174066161
[6-carbazol-9-yl-9-[3-(3-phenylphenyl)phenyl]carbazol-4-yl]-triphenyl-λ4-sulfane
CID 171458205
CID 174096536
CID 174096536

Frequently Asked Questions

What is the IUPAC name of CID 174088947?
The IUPAC name of CID 174088947 (CID 174088947) is not available.
What is the SMILES notation for CID 174088947?
The canonical SMILES for CID 174088947 is [B]c1c([B])c([B])c2c(c1[B])c1cc(-n3c4c([B])c([B])c([B])c([B])c4c4c([B])c([B])c([B])c([B])c43)ccc1n2-c1cccc(S(c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of CID 174088947?
The InChIKey is BLOZTMMIOFLHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22B12N2S/c49-34-31-29-22-24(62-47-32(35(50)38(53)41(56)44(47)59)33-36(51)39(54)42(57)45(60)48(33)62)19-20-30(29)61(46(31)43(58)40(55)37(34)52)23-11-10-18-28(21-23)63(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-22H.
What are the key properties of CID 174088947?
CID 174088947 has a molecular weight of 788.53 g/mol, XLogP of -1.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174088947 is sourced from PubChem (CID 174088947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).