CID 174070723

C26H18BNO4S — CID 174070723

IUPAC—
SMILES[B]c1c(C)c(O)c2c(c1C)c1c(O)c(O)c(O)cc1n2-c1cccc2c1sc1ccccc12
InChIInChI=1S/C26H18BNO4S/c1-11-19-20-16(10-17(29)24(31)25(20)32)28(22(19)23(30)12(2)21(11)27)15-8-5-7-14-13-6-3-4-9-18(13)33-26(14)15/h3-10,29-32H,1-2H3
InChIKeyGILAIRLQLHQILK-UHFFFAOYSA-N
MW451.31 g/mol
LogP5.38
Rot. Bonds1

About CID 174070723

CID 174070723 (PubChem CID 174070723) has the molecular formula C26H18BNO4S and a molecular weight of 451.31 g/mol.

Molecular Properties

Compound NameCID 174070723
PubChem CID174070723
Molecular FormulaC26H18BNO4S
Molecular Weight451.31 g/mol
Exact Mass451.10
IUPAC Name—
SMILES[B]c1c(C)c(O)c2c(c1C)c1c(O)c(O)c(O)cc1n2-c1cccc2c1sc1ccccc12
InChIInChI=1S/C26H18BNO4S/c1-11-19-20-16(10-17(29)24(31)25(20)32)28(22(19)23(30)12(2)21(11)27)15-8-5-7-14-13-6-3-4-9-18(13)33-26(14)15/h3-10,29-32H,1-2H3
InChIKeyGILAIRLQLHQILK-UHFFFAOYSA-N
XLogP5.38
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.31
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-dibenzothiophen-4-yl-3-methylcarbazole
CID 90224671
5-dibenzothiophen-4-yl-7-phenylindolo[2,3-b]carbazole
CID 90225193
1-dibenzothiophen-4-yl-4-(1-dibenzothiophen-4-yl-4-pyridinylidene)pyridine
CID 118952300
9-dibenzothiophen-4-yl-18-[(3E)-penta-1,3-dien-3-yl]-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126538238
4-methyldibenzothiophene-1,3-diol
CID 170237244
1,3-di(dibenzothiophen-4-yl)-2-[1,3-di(dibenzothiophen-4-yl)imidazolidin-2-ylidene]imidazolidine
CID 118133826
3-dibenzothiophen-1-yl-9-dibenzothiophen-4-yl-6-phenylcarbazole
CID 163571308
2,6-di(dibenzothiophen-4-yl)-4-methylphenol
CID 67087347
9-dibenzothiophen-2-yl-18-(3-methylphenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-dibenzothiophen-4-yl-18-(3-methylphenyl)-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;9-(4-methylphenyl)-18-phenyl-9,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 157115983
9-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 146725670
12-dibenzothiophen-4-yl-9-N,15-N-diphenyl-9-N,15-N-bis(4-trimethylsilylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 153487502
10-dibenzothiophen-4-yl-1,10-diazaheptacyclo[14.12.0.02,14.03,11.04,9.017,22.023,28]octacosa-2(14),3(11),4,6,8,12,15,17,19,21,23,25,27-tridecaene
CID 118331174

Frequently Asked Questions

What is the IUPAC name of CID 174070723?
The IUPAC name of CID 174070723 (CID 174070723) is not available.
What is the SMILES notation for CID 174070723?
The canonical SMILES for CID 174070723 is [B]c1c(C)c(O)c2c(c1C)c1c(O)c(O)c(O)cc1n2-c1cccc2c1sc1ccccc12.
What is the InChIKey of CID 174070723?
The InChIKey is GILAIRLQLHQILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BNO4S/c1-11-19-20-16(10-17(29)24(31)25(20)32)28(22(19)23(30)12(2)21(11)27)15-8-5-7-14-13-6-3-4-9-18(13)33-26(14)15/h3-10,29-32H,1-2H3.
What are the key properties of CID 174070723?
CID 174070723 has a molecular weight of 451.31 g/mol, XLogP of 5.38, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174070723 is sourced from PubChem (CID 174070723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).