CID 174096142

C54H27B7N2S — CID 174096142

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc4c3sc3ccccc34)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H27B7N2S/c55-45-41(46(56)50(60)52-43(45)44-47(57)48(58)49(59)51(61)53(44)62(52)32-24-21-29(22-25-32)28-11-3-1-4-12-28)31-23-26-37-36(27-31)42-33(30-13-5-2-6-14-30)16-9-18-38(42)63(37)39-19-10-17-35-34-15-7-8-20-40(34)64-54(35)39/h1-27H
InChIKeyFFPFCHXGNBHVIX-UHFFFAOYSA-N
MW811.58 g/mol
LogP6.81
Rot. Bonds5

About CID 174096142

CID 174096142 (PubChem CID 174096142) has the molecular formula C54H27B7N2S and a molecular weight of 811.58 g/mol.

Molecular Properties

Compound NameCID 174096142
PubChem CID174096142
Molecular FormulaC54H27B7N2S
Molecular Weight811.58 g/mol
Exact Mass812.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc4c3sc3ccccc34)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C54H27B7N2S/c55-45-41(46(56)50(60)52-43(45)44-47(57)48(58)49(59)51(61)53(44)62(52)32-24-21-29(22-25-32)28-11-3-1-4-12-28)31-23-26-37-36(27-31)42-33(30-13-5-2-6-14-30)16-9-18-38(42)63(37)39-19-10-17-35-34-15-7-8-20-40(34)64-54(35)39/h1-27H
InChIKeyFFPFCHXGNBHVIX-UHFFFAOYSA-N
XLogP6.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.58
LogP ≤ 56.81
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

CID 174096130
CID 174096130
CID 174096011
CID 174096011
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096171
CID 174096171
CID 174096068
CID 174096068
CID 174096536
CID 174096536
CID 174096689
CID 174096689
CID 174096976
CID 174096976
CID 174095785
CID 174095785
9-(4-dibenzothiophen-4-ylphenyl)-5-(3-phenylphenyl)-3-[9-(2-phenylphenyl)carbazol-3-yl]carbazole
CID 139319601
CID 174096227
CID 174096227

Frequently Asked Questions

What is the IUPAC name of CID 174096142?
The IUPAC name of CID 174096142 (CID 174096142) is not available.
What is the SMILES notation for CID 174096142?
The canonical SMILES for CID 174096142 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc4c3sc3ccccc34)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174096142?
The InChIKey is FFPFCHXGNBHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27B7N2S/c55-45-41(46(56)50(60)52-43(45)44-47(57)48(58)49(59)51(61)53(44)62(52)32-24-21-29(22-25-32)28-11-3-1-4-12-28)31-23-26-37-36(27-31)42-33(30-13-5-2-6-14-30)16-9-18-38(42)63(37)39-19-10-17-35-34-15-7-8-20-40(34)64-54(35)39/h1-27H.
What are the key properties of CID 174096142?
CID 174096142 has a molecular weight of 811.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096142 is sourced from PubChem (CID 174096142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).