3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one

C38H25Cl3N6O3 — CID 136951613

IUPAC3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one
SMILESCc1c(Cl)c(Cl)c2c(c1Cl)/C(=N/c1ccc(/N=N/c3c(O)c(CONc4ccccc4)cc4ccc5c6ccccc6[nH]c5c34)cc1)NC2=O
InChIInChI=1S/C38H25Cl3N6O3/c1-19-31(39)29-30(33(41)32(19)40)38(49)44-37(29)42-22-12-14-23(15-13-22)45-46-35-28-20(11-16-26-25-9-5-6-10-27(25)43-34(26)28)17-21(36(35)48)18-50-47-24-7-3-2-4-8-24/h2-17,43,47-48H,18H2,1H3,(H,42,44,49)/b46-45+
InChIKeyPNRIIQTYZXEYGZ-XVIFHXHVSA-N
MW720.02 g/mol
LogP11.23
Rot. Bonds7

About 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one

3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one (PubChem CID 136951613) has the molecular formula C38H25Cl3N6O3 and a molecular weight of 720.02 g/mol. Its IUPAC name is 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one.

Molecular Properties

Compound Name3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one
PubChem CID136951613
Molecular FormulaC38H25Cl3N6O3
Molecular Weight720.02 g/mol
Exact Mass718.11
IUPAC Name3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one
SMILESCc1c(Cl)c(Cl)c2c(c1Cl)/C(=N/c1ccc(/N=N/c3c(O)c(CONc4ccccc4)cc4ccc5c6ccccc6[nH]c5c34)cc1)NC2=O
InChIInChI=1S/C38H25Cl3N6O3/c1-19-31(39)29-30(33(41)32(19)40)38(49)44-37(29)42-22-12-14-23(15-13-22)45-46-35-28-20(11-16-26-25-9-5-6-10-27(25)43-34(26)28)17-21(36(35)48)18-50-47-24-7-3-2-4-8-24/h2-17,43,47-48H,18H2,1H3,(H,42,44,49)/b46-45+
InChIKeyPNRIIQTYZXEYGZ-XVIFHXHVSA-N
XLogP11.23
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.02
LogP ≤ 511.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7-tetrachloro-3-[4-[(2-hydroxy-3-methyl-11H-benzo[a]carbazol-1-yl)diazenyl]phenyl]iminoisoindol-1-one
CID 136600891
ethane;2-hydroxy-N-phenyl-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 136658590
ethane;3-[(2-ethylanilino)oxymethyl]-1-[[4-(methylamino)phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
CID 136618865
2-[(Z)-but-1-en-3-ynyl]-8-hydroxy-N-(4-hydroxy-2-methylphenyl)-3-methyl-9-[[4-[(4,6,7-trichloro-5-methyl-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-1H-benzo[g]indole-7-carboxamide
CID 142292624
N-[8-chloro-1-[[9-[[8-chloro-3-[(2-ethylanilino)oxymethyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-7-oxobenzo[a]phenalen-3-yl]diazenyl]-2-hydroxy-11H-benzo[a]carbazol-3-yl]-2-ethylbenzamide
CID 22964779
3-[2,6-dihydroxy-3-(2-oxoindol-3-yl)furo[2,3-f][1]benzofuran-7-yl]indol-2-one;(2,2-dimethyl-1,3-dihydroperimidin-6-yl)-(4-phenyldiazenylnaphthalen-1-yl)diazene;2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-[[4-[(4,5,6,7-tetrachloro-3-oxoisoindol-1-ylidene)amino]phenyl]diazenyl]-11H-benzo[a]carbazole-3-carboxamide
CID 158767510
1-[[4-(3-aminopentan-3-yl)phenyl]diazenyl]-2-hydroxy-N-(2-methylphenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 136620032
1-[[4-[[(3E)-3-(2,4-dioxo-1H-quinolin-3-ylidene)isoindol-1-ylidene]amino]phenyl]diazenyl]-2-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-11H-benzo[a]carbazole-3-carboxamide
CID 137495995
2-hydroxy-1-[[4-[(1E,3E,5E,7E)-8-[4-[[2-hydroxy-3-(phenylcarbamoyl)-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]octa-1,3,5,7-tetraenyl]phenyl]diazenyl]-N-phenyl-11H-benzo[a]carbazole-3-carboxamide
CID 139655308
3-[aminooxy-(2-ethylphenyl)methyl]-1-[[4-[4-[[3-[aminooxy-(2-ethylphenyl)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-N-[4-[[3-[aminooxy-(2-ethylphenyl)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]anilino]phenyl]diazenyl]-11H-benzo[a]carbazol-2-ol
CID 23565941
3-(anilinooxymethyl)-1-[(2-hydroxyphenyl)diazenyl]naphthalen-2-ol
CID 135962626
2-hydroxy-N-(4-methoxy-2-methylphenyl)-1-(naphthalen-1-yldiazenyl)-11H-benzo[a]carbazole-3-carboxamide
CID 148944384

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one?
The IUPAC name of 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one (CID 136951613) is 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one.
What is the SMILES notation for 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one?
The canonical SMILES for 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one is Cc1c(Cl)c(Cl)c2c(c1Cl)/C(=N/c1ccc(/N=N/c3c(O)c(CONc4ccccc4)cc4ccc5c6ccccc6[nH]c5c34)cc1)NC2=O.
What is the InChIKey of 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one?
The InChIKey is PNRIIQTYZXEYGZ-XVIFHXHVSA-N. The full InChI is InChI=1S/C38H25Cl3N6O3/c1-19-31(39)29-30(33(41)32(19)40)38(49)44-37(29)42-22-12-14-23(15-13-22)45-46-35-28-20(11-16-26-25-9-5-6-10-27(25)43-34(26)28)17-21(36(35)48)18-50-47-24-7-3-2-4-8-24/h2-17,43,47-48H,18H2,1H3,(H,42,44,49)/b46-45+.
What are the key properties of 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one?
3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one has a molecular weight of 720.02 g/mol, XLogP of 11.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(anilinooxymethyl)-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]phenyl]imino-4,6,7-trichloro-5-methylisoindol-1-one is sourced from PubChem (CID 136951613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).