CID 174092951

C31H26BF6NS2 — CID 174092951

IUPAC—
SMILES[B]CCCCc1ccc(-c2cc(C3=C(c4csc(-c5ccc(CN)cc5)c4)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C31H26BF6NS2/c1-18-24(15-26(41-18)22-9-5-19(6-10-22)4-2-3-13-32)28-27(29(33,34)31(37,38)30(28,35)36)23-14-25(40-17-23)21-11-7-20(16-39)8-12-21/h5-12,14-15,17H,2-4,13,16,39H2,1H3
InChIKeyDCRKCUDWXGJFSY-UHFFFAOYSA-N
MW601.49 g/mol
LogP9.65
Rot. Bonds9

About CID 174092951

CID 174092951 (PubChem CID 174092951) has the molecular formula C31H26BF6NS2 and a molecular weight of 601.49 g/mol.

Molecular Properties

Compound NameCID 174092951
PubChem CID174092951
Molecular FormulaC31H26BF6NS2
Molecular Weight601.49 g/mol
Exact Mass601.15
IUPAC Name—
SMILES[B]CCCCc1ccc(-c2cc(C3=C(c4csc(-c5ccc(CN)cc5)c4)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C31H26BF6NS2/c1-18-24(15-26(41-18)22-9-5-19(6-10-22)4-2-3-13-32)28-27(29(33,34)31(37,38)30(28,35)36)23-14-25(40-17-23)21-11-7-20(16-39)8-12-21/h5-12,14-15,17H,2-4,13,16,39H2,1H3
InChIKeyDCRKCUDWXGJFSY-UHFFFAOYSA-N
XLogP9.65
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.49
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174092874
CID 174092874
[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
CID 151297106
3-[4-[4-[2-[5-(4-butoxyphenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]propan-1-amine
CID 157115961
3-[2-[2,5-bis(4-methylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-methylphenyl)thiophene
CID 90397587
2-(4-tert-butylphenyl)-5-(4-chlorophenyl)-3-[2-[5-(4-chlorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]thiophene
CID 146357100
2-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102162968
2,5-diethynyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophene
CID 102497315
benzene;bis(3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophen-3-yl]cyclopenten-1-yl]-2-methyl-5-(2,3,4,5,6-pentafluorophenyl)thiophene)
CID 139145885
4-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-2-phenylthiophene
CID 101407126
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
3-ethyl-3-[6-[4-[4-[2-[5-[4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenoxy]hexoxymethyl]oxetane
CID 101466936
nonan-2-yl 4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophene-2-carboxylate
CID 101384556

Frequently Asked Questions

What is the IUPAC name of CID 174092951?
The IUPAC name of CID 174092951 (CID 174092951) is not available.
What is the SMILES notation for CID 174092951?
The canonical SMILES for CID 174092951 is [B]CCCCc1ccc(-c2cc(C3=C(c4csc(-c5ccc(CN)cc5)c4)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of CID 174092951?
The InChIKey is DCRKCUDWXGJFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BF6NS2/c1-18-24(15-26(41-18)22-9-5-19(6-10-22)4-2-3-13-32)28-27(29(33,34)31(37,38)30(28,35)36)23-14-25(40-17-23)21-11-7-20(16-39)8-12-21/h5-12,14-15,17H,2-4,13,16,39H2,1H3.
What are the key properties of CID 174092951?
CID 174092951 has a molecular weight of 601.49 g/mol, XLogP of 9.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174092951 is sourced from PubChem (CID 174092951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).