4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid

C38H31N11O3 — CID 153167556

IUPAC4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2nc(N(Cc3ccccn3)Cc3ccccn3)nc(N(Cc3ccccn3)Cc3ccccn3)n2)c1O
InChIInChI=1S/C38H31N11O3/c50-34-32(35(51)52)21-26-11-1-2-16-31(26)33(34)46-47-36-43-37(48(22-27-12-3-7-17-39-27)23-28-13-4-8-18-40-28)45-38(44-36)49(24-29-14-5-9-19-41-29)25-30-15-6-10-20-42-30/h1-21,50H,22-25H2,(H,51,52)/b47-46+
InChIKeyWDOGRMMSIRYSPW-CPHIHMHPSA-N
MW689.74 g/mol
LogP6.84
Rot. Bonds13

About 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid

4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 153167556) has the molecular formula C38H31N11O3 and a molecular weight of 689.74 g/mol. Its IUPAC name is 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID153167556
Molecular FormulaC38H31N11O3
Molecular Weight689.74 g/mol
Exact Mass689.26
IUPAC Name4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(/N=N/c2nc(N(Cc3ccccn3)Cc3ccccn3)nc(N(Cc3ccccn3)Cc3ccccn3)n2)c1O
InChIInChI=1S/C38H31N11O3/c50-34-32(35(51)52)21-26-11-1-2-16-31(26)33(34)46-47-36-43-37(48(22-27-12-3-7-17-39-27)23-28-13-4-8-18-40-28)45-38(44-36)49(24-29-14-5-9-19-41-29)25-30-15-6-10-20-42-30/h1-21,50H,22-25H2,(H,51,52)/b47-46+
InChIKeyWDOGRMMSIRYSPW-CPHIHMHPSA-N
XLogP6.84
TPSA178.96 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-amino-6-[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 153266747
3-hydroxy-4-[(1,3,5-trimethylpyrazol-4-yl)diazenyl]naphthalene-2-carboxylic acid
CID 3108214
4-[(2-chloro-6-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 3018314
1-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(2-hydroxynaphthalen-1-yl)diazenyl]phenyl]diazenyl]naphthalene-2,6-diol
CID 146993534
disodium;hydride;3-hydroxy-4-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 173040518
4-[(5-carbamoyl-2-methoxyphenyl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136706044
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
4-[(2-hydroxy-3-methoxycarbonylnaphthalen-1-yl)diazenyl]phthalic acid
CID 135783962
1-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,6-diol
CID 146350312
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
1-[[2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-7-methylnaphthalen-2-ol
CID 163854351
4-hydroxy-3-methylnaphthalene-2-carboxylic acid
CID 58932971

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 153167556) is 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2c(/N=N/c2nc(N(Cc3ccccn3)Cc3ccccn3)nc(N(Cc3ccccn3)Cc3ccccn3)n2)c1O.
What is the InChIKey of 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is WDOGRMMSIRYSPW-CPHIHMHPSA-N. The full InChI is InChI=1S/C38H31N11O3/c50-34-32(35(51)52)21-26-11-1-2-16-31(26)33(34)46-47-36-43-37(48(22-27-12-3-7-17-39-27)23-28-13-4-8-18-40-28)45-38(44-36)49(24-29-14-5-9-19-41-29)25-30-15-6-10-20-42-30/h1-21,50H,22-25H2,(H,51,52)/b47-46+.
What are the key properties of 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid?
4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 689.74 g/mol, XLogP of 6.84, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[bis(pyridin-2-ylmethyl)amino]-1,3,5-triazin-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 153167556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).