6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)

C96H66N6O24 — CID 175761436

IUPAC6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)
SMILES[C-]#[N+]c1c(C(=O)O)c2ccc(-c3cc(-c4ccc5c(C(=O)O)c([N+]#[C-])c(C(=O)O)c-5c(CC)c4CC)cc(-c4c(CC)c(CC)c5c(C(=O)O)c([N+]#[C-])c(C(=O)O)c-5c(CC)c4CC)c3)ccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O
InChIInChI=1S/C57H45N3O12.3C13H7NO4/c1-10-29-30(11-2)40-38(45(54(65)66)50(59-8)46(40)55(67)68)21-20-35(29)27-22-26(25-16-18-36-37(19-17-25)44(53(63)64)49(58-7)43(36)52(61)62)23-28(24-27)39-31(12-3)33(14-5)41-42(34(15-6)32(39)13-4)48(57(71)72)51(60-9)47(41)56(69)70;3*1-14-11-9(12(15)16)7-5-3-2-4-6-8(7)10(11)13(17)18/h16-24H,10-15H2,1-6H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);3*2-6H,(H,15,16)(H,17,18)
InChIKeyHFINQGLBDJYNEM-UHFFFAOYSA-N
MW1687.60 g/mol
LogP21.43
Rot. Bonds21

About 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)

6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid) (PubChem CID 175761436) has the molecular formula C96H66N6O24 and a molecular weight of 1687.60 g/mol. Its IUPAC name is 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid).

Molecular Properties

Compound Name6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)
PubChem CID175761436
Molecular FormulaC96H66N6O24
Molecular Weight1687.60 g/mol
Exact Mass1686.41
IUPAC Name6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)
SMILES[C-]#[N+]c1c(C(=O)O)c2ccc(-c3cc(-c4ccc5c(C(=O)O)c([N+]#[C-])c(C(=O)O)c-5c(CC)c4CC)cc(-c4c(CC)c(CC)c5c(C(=O)O)c([N+]#[C-])c(C(=O)O)c-5c(CC)c4CC)c3)ccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O
InChIInChI=1S/C57H45N3O12.3C13H7NO4/c1-10-29-30(11-2)40-38(45(54(65)66)50(59-8)46(40)55(67)68)21-20-35(29)27-22-26(25-16-18-36-37(19-17-25)44(53(63)64)49(58-7)43(36)52(61)62)23-28(24-27)39-31(12-3)33(14-5)41-42(34(15-6)32(39)13-4)48(57(71)72)51(60-9)47(41)56(69)70;3*1-14-11-9(12(15)16)7-5-3-2-4-6-8(7)10(11)13(17)18/h16-24H,10-15H2,1-6H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);3*2-6H,(H,15,16)(H,17,18)
InChIKeyHFINQGLBDJYNEM-UHFFFAOYSA-N
XLogP21.43
TPSA473.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001687.60
LogP ≤ 521.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)?
The IUPAC name of 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid) (CID 175761436) is 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid).
What is the SMILES notation for 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)?
The canonical SMILES for 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid) is [C-]#[N+]c1c(C(=O)O)c2ccc(-c3cc(-c4ccc5c(C(=O)O)c([N+]#[C-])c(C(=O)O)c-5c(CC)c4CC)cc(-c4c(CC)c(CC)c5c(C(=O)O)c([N+]#[C-])c(C(=O)O)c-5c(CC)c4CC)c3)ccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.[C-]#[N+]c1c(C(=O)O)c2cccccc-2c1C(=O)O.
What is the InChIKey of 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)?
The InChIKey is HFINQGLBDJYNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H45N3O12.3C13H7NO4/c1-10-29-30(11-2)40-38(45(54(65)66)50(59-8)46(40)55(67)68)21-20-35(29)27-22-26(25-16-18-36-37(19-17-25)44(53(63)64)49(58-7)43(36)52(61)62)23-28(24-27)39-31(12-3)33(14-5)41-42(34(15-6)32(39)13-4)48(57(71)72)51(60-9)47(41)56(69)70;3*1-14-11-9(12(15)16)7-5-3-2-4-6-8(7)10(11)13(17)18/h16-24H,10-15H2,1-6H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72);3*2-6H,(H,15,16)(H,17,18).
What are the key properties of 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid)?
6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid) has a molecular weight of 1687.60 g/mol, XLogP of 21.43, 21 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-dicarboxy-4,5-diethyl-2-isocyanoazulen-6-yl)-5-(1,3-dicarboxy-2-isocyanoazulen-6-yl)phenyl]-4,5,7,8-tetraethyl-2-isocyanoazulene-1,3-dicarboxylic acid;tris(2-isocyanoazulene-1,3-dicarboxylic acid) is sourced from PubChem (CID 175761436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).