2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C38H28N6O5 — CID 147026111

IUPAC2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cc(/N=N/c2cc3c(cc2O)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)ccc1N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C38H28N6O5/c39-31-17-23(11-14-33(31)44(21-24-7-3-5-15-40-24)22-25-8-4-6-16-41-25)42-43-32-19-30-36(20-34(32)46)48-35-18-26(45)12-13-29(35)38(30)28-10-2-1-9-27(28)37(47)49-38/h1-20,45-46H,21-22,39H2/b43-42+
InChIKeyAWRLSJCYAJFPMR-HBSCQBRPSA-N
MW648.68 g/mol
LogP7.66
Rot. Bonds7

About 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 147026111) has the molecular formula C38H28N6O5 and a molecular weight of 648.68 g/mol. Its IUPAC name is 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID147026111
Molecular FormulaC38H28N6O5
Molecular Weight648.68 g/mol
Exact Mass648.21
IUPAC Name2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESNc1cc(/N=N/c2cc3c(cc2O)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)ccc1N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C38H28N6O5/c39-31-17-23(11-14-33(31)44(21-24-7-3-5-15-40-24)22-25-8-4-6-16-41-25)42-43-32-19-30-36(20-34(32)46)48-35-18-26(45)12-13-29(35)38(30)28-10-2-1-9-27(28)37(47)49-38/h1-20,45-46H,21-22,39H2/b43-42+
InChIKeyAWRLSJCYAJFPMR-HBSCQBRPSA-N
XLogP7.66
TPSA155.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.68
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

1-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]naphthalene-2,6-diol
CID 146350312
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxy-6-(pyridin-2-ylmethylideneamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 102199999
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N-isothiocyanato-1-sulfanylidenemethanimine
CID 134495246
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;iron;N-(sulfanylidenemethylidene)hydroxylamine
CID 176541565
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol
CID 146350343

Frequently Asked Questions

What is the IUPAC name of 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 147026111) is 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is Nc1cc(/N=N/c2cc3c(cc2O)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)ccc1N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is AWRLSJCYAJFPMR-HBSCQBRPSA-N. The full InChI is InChI=1S/C38H28N6O5/c39-31-17-23(11-14-33(31)44(21-24-7-3-5-15-40-24)22-25-8-4-6-16-41-25)42-43-32-19-30-36(20-34(32)46)48-35-18-26(45)12-13-29(35)38(30)28-10-2-1-9-27(28)37(47)49-38/h1-20,45-46H,21-22,39H2/b43-42+.
What are the key properties of 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 648.68 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[[3-amino-4-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 147026111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).