9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one

C40H30Cl2N4O3 — CID 142081853

IUPAC9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESC=C(Nc1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C)c1
InChIInChI=1S/C40H30Cl2N4O3/c1-24-17-26(9-14-31(24)40-32-18-34(41)36(47)20-38(32)49-39-21-37(48)35(42)19-33(39)40)25(2)45-27-10-12-30(13-11-27)46(22-28-7-3-5-15-43-28)23-29-8-4-6-16-44-29/h3-21,45,47H,2,22-23H2,1H3
InChIKeyHQOPTNKKAMAHGX-UHFFFAOYSA-N
MW685.61 g/mol
LogP9.97
Rot. Bonds9

About 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one

9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one (PubChem CID 142081853) has the molecular formula C40H30Cl2N4O3 and a molecular weight of 685.61 g/mol. Its IUPAC name is 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one.

Molecular Properties

Compound Name9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
PubChem CID142081853
Molecular FormulaC40H30Cl2N4O3
Molecular Weight685.61 g/mol
Exact Mass684.17
IUPAC Name9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one
SMILESC=C(Nc1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C)c1
InChIInChI=1S/C40H30Cl2N4O3/c1-24-17-26(9-14-31(24)40-32-18-34(41)36(47)20-38(32)49-39-21-37(48)35(42)19-33(39)40)25(2)45-27-10-12-30(13-11-27)46(22-28-7-3-5-15-43-28)23-29-8-4-6-16-44-29/h3-21,45,47H,2,22-23H2,1H3
InChIKeyHQOPTNKKAMAHGX-UHFFFAOYSA-N
XLogP9.97
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-(4-amino-2-methylphenyl)-2,7-dichloro-6-hydroxyxanthen-3-one
CID 142434418
5-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206720
2,7-dichloro-6-hydroxy-9-phenylxanthen-3-one;ethane
CID 158182917
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
CID 122494154
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-[2-(4-ethylphenyl)ethyl]benzamide
CID 122494170
N-cyclopentyl-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzamide
CID 122494123
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-phenylbutyl)benzamide
CID 122494201
[5-bromo-2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenyl]phosphonic acid
CID 162419042
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
CID 88904179
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-ethylpentyl)benzamide
CID 145138192

Frequently Asked Questions

What is the IUPAC name of 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The IUPAC name of 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one (CID 142081853) is 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one.
What is the SMILES notation for 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The canonical SMILES for 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one is C=C(Nc1ccc(N(Cc2ccccn2)Cc2ccccn2)cc1)c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc(O)c(Cl)cc23)c(C)c1.
What is the InChIKey of 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
The InChIKey is HQOPTNKKAMAHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30Cl2N4O3/c1-24-17-26(9-14-31(24)40-32-18-34(41)36(47)20-38(32)49-39-21-37(48)35(42)19-33(39)40)25(2)45-27-10-12-30(13-11-27)46(22-28-7-3-5-15-43-28)23-29-8-4-6-16-44-29/h3-21,45,47H,2,22-23H2,1H3.
What are the key properties of 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one?
9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one has a molecular weight of 685.61 g/mol, XLogP of 9.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1-[4-[bis(pyridin-2-ylmethyl)amino]anilino]ethenyl]-2-methylphenyl]-2,7-dichloro-6-hydroxyxanthen-3-one is sourced from PubChem (CID 142081853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).