(4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium

C25H21F2N4O2S+ — CID 163761377

IUPAC(4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium
SMILESCc1cc2c(s1)-c1nc([NH2+]c3ccc(C(=O)O)cc3)ncc1CN=C2C1=C(F)C=CC(C)C1F
InChIInChI=1S/C25H20F2N4O2S/c1-12-3-8-18(26)19(20(12)27)22-17-9-13(2)34-23(17)21-15(10-28-22)11-29-25(31-21)30-16-6-4-14(5-7-16)24(32)33/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)(H,29,30,31)/p+1
InChIKeyLYLSKKLCNYYJID-UHFFFAOYSA-O
MW479.53 g/mol
LogP4.81
Rot. Bonds4

About (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium

(4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium (PubChem CID 163761377) has the molecular formula C25H21F2N4O2S+ and a molecular weight of 479.53 g/mol. Its IUPAC name is (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium.

Molecular Properties

Compound Name(4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium
PubChem CID163761377
Molecular FormulaC25H21F2N4O2S+
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name(4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium
SMILESCc1cc2c(s1)-c1nc([NH2+]c3ccc(C(=O)O)cc3)ncc1CN=C2C1=C(F)C=CC(C)C1F
InChIInChI=1S/C25H20F2N4O2S/c1-12-3-8-18(26)19(20(12)27)22-17-9-13(2)34-23(17)21-15(10-28-22)11-29-25(31-21)30-16-6-4-14(5-7-16)24(32)33/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)(H,29,30,31)/p+1
InChIKeyLYLSKKLCNYYJID-UHFFFAOYSA-O
XLogP4.81
TPSA92.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium?
The IUPAC name of (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium (CID 163761377) is (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium.
What is the SMILES notation for (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium?
The canonical SMILES for (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium is Cc1cc2c(s1)-c1nc([NH2+]c3ccc(C(=O)O)cc3)ncc1CN=C2C1=C(F)C=CC(C)C1F.
What is the InChIKey of (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium?
The InChIKey is LYLSKKLCNYYJID-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H20F2N4O2S/c1-12-3-8-18(26)19(20(12)27)22-17-9-13(2)34-23(17)21-15(10-28-22)11-29-25(31-21)30-16-6-4-14(5-7-16)24(32)33/h3-9,11-12,20H,10H2,1-2H3,(H,32,33)(H,29,30,31)/p+1.
What are the key properties of (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium?
(4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium has a molecular weight of 479.53 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxyphenyl)-[7-(2,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)-4-methyl-3-thia-8,12,14-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10,12-hexaen-13-yl]azanium is sourced from PubChem (CID 163761377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).