4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol

C30H23ClN8O5 — CID 146350343

IUPAC4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol
SMILESO=Nc1cc(/N=N/c2cc(/N=N/c3cc(Cl)c(O)cc3O)ccc2N(Cc2ccccn2)Cc2ccccn2)c(O)cc1O
InChIInChI=1S/C30H23ClN8O5/c31-21-12-23(28(41)14-27(21)40)36-34-18-7-8-26(22(11-18)35-37-24-13-25(38-44)30(43)15-29(24)42)39(16-19-5-1-3-9-32-19)17-20-6-2-4-10-33-20/h1-15,40-43H,16-17H2/b36-34+,37-35+
InChIKeyRCWGHDXFXDLQAB-VHJMTFITSA-N
MW611.02 g/mol
LogP8.39
Rot. Bonds10

About 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol

4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol (PubChem CID 146350343) has the molecular formula C30H23ClN8O5 and a molecular weight of 611.02 g/mol. Its IUPAC name is 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol
PubChem CID146350343
Molecular FormulaC30H23ClN8O5
Molecular Weight611.02 g/mol
Exact Mass610.15
IUPAC Name4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol
SMILESO=Nc1cc(/N=N/c2cc(/N=N/c3cc(Cl)c(O)cc3O)ccc2N(Cc2ccccn2)Cc2ccccn2)c(O)cc1O
InChIInChI=1S/C30H23ClN8O5/c31-21-12-23(28(41)14-27(21)40)36-34-18-7-8-26(22(11-18)35-37-24-13-25(38-44)30(43)15-29(24)42)39(16-19-5-1-3-9-32-19)17-20-6-2-4-10-33-20/h1-15,40-43H,16-17H2/b36-34+,37-35+
InChIKeyRCWGHDXFXDLQAB-VHJMTFITSA-N
XLogP8.39
TPSA188.81 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.02
LogP ≤ 58.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol?
The IUPAC name of 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol (CID 146350343) is 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol.
What is the SMILES notation for 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol?
The canonical SMILES for 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol is O=Nc1cc(/N=N/c2cc(/N=N/c3cc(Cl)c(O)cc3O)ccc2N(Cc2ccccn2)Cc2ccccn2)c(O)cc1O.
What is the InChIKey of 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol?
The InChIKey is RCWGHDXFXDLQAB-VHJMTFITSA-N. The full InChI is InChI=1S/C30H23ClN8O5/c31-21-12-23(28(41)14-27(21)40)36-34-18-7-8-26(22(11-18)35-37-24-13-25(38-44)30(43)15-29(24)42)39(16-19-5-1-3-9-32-19)17-20-6-2-4-10-33-20/h1-15,40-43H,16-17H2/b36-34+,37-35+.
What are the key properties of 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol?
4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol has a molecular weight of 611.02 g/mol, XLogP of 8.39, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[bis(pyridin-2-ylmethyl)amino]-5-[(5-chloro-2,4-dihydroxyphenyl)diazenyl]phenyl]diazenyl]-6-nitrosobenzene-1,3-diol is sourced from PubChem (CID 146350343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).