1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

C37H28Cl4N4O3S3 — CID 123671965

IUPAC1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

SMILESO=S(=O)(O)c1cc2c(s1)-c1c(c(C=CCCCC=Cc3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3ccsc3-4)nn1-c1ccc(Cl)cc1Cl)CC2

InChIInChI=1S/C37H28Cl4N4O3S3/c38-23-10-14-31(27(40)19-23)44-34-25(12-8-21-16-17-49-36(21)34)29(42-44)6-4-2-1-3-5-7-30-26-13-9-22-18-33(51(46,47)48)50-37(22)35(26)45(43-30)32-15-11-24(39)20-28(32)41/h4-7,10-11,14-20H,1-3,8-9,12-13H2,(H,46,47,48)

InChIKeyAFEZQRGIBGXYKJ-UHFFFAOYSA-N

MW814.67 g/mol

LogP11.47

Rot. Bonds9

About 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid

1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid (PubChem CID 123671965) has the molecular formula C37H28Cl4N4O3S3 and a molecular weight of 814.67 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid.

Molecular Properties

Compound Name	1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
PubChem CID	123671965
Molecular Formula	C37H28Cl4N4O3S3
Molecular Weight	814.67 g/mol
Exact Mass	812.01
IUPAC Name	1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid
SMILES	O=S(=O)(O)c1cc2c(s1)-c1c(c(C=CCCCC=Cc3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3ccsc3-4)nn1-c1ccc(Cl)cc1Cl)CC2
InChI	InChI=1S/C37H28Cl4N4O3S3/c38-23-10-14-31(27(40)19-23)44-34-25(12-8-21-16-17-49-36(21)34)29(42-44)6-4-2-1-3-5-7-30-26-13-9-22-18-33(51(46,47)48)50-37(22)35(26)45(43-30)32-15-11-24(39)20-28(32)41/h4-7,10-11,14-20H,1-3,8-9,12-13H2,(H,46,47,48)
InChIKey	AFEZQRGIBGXYKJ-UHFFFAOYSA-N
XLogP	11.47
TPSA	90.01 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.67
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

The IUPAC name of 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid (CID 123671965) is 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid is O=S(=O)(O)c1cc2c(s1)-c1c(c(C=CCCCC=Cc3nn(-c4ccc(Cl)cc4Cl)c4c3CCc3ccsc3-4)nn1-c1ccc(Cl)cc1Cl)CC2.

What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

The InChIKey is AFEZQRGIBGXYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28Cl4N4O3S3/c38-23-10-14-31(27(40)19-23)44-34-25(12-8-21-16-17-49-36(21)34)29(42-44)6-4-2-1-3-5-7-30-26-13-9-22-18-33(51(46,47)48)50-37(22)35(26)45(43-30)32-15-11-24(39)20-28(32)41/h4-7,10-11,14-20H,1-3,8-9,12-13H2,(H,46,47,48).

What are the key properties of 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid?

1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid has a molecular weight of 814.67 g/mol, XLogP of 11.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-3-[7-[1-(2,4-dichlorophenyl)-4,5-dihydrothieno[3,2-g]indazol-3-yl]hepta-1,6-dienyl]-4,5-dihydrothieno[3,2-g]indazole-7-sulfonic acid is sourced from PubChem (CID 123671965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).