3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C30H19Cl4N3O5 — CID 4173453

IUPAC3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESO=C1C(Cl)=C(Cl)C(=O)C2(Cl)C(c3ccc(O)c4ccccc34)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC12Cl
InChIInChI=1S/C30H19Cl4N3O5/c31-23-24(32)26(40)30(34)22(18-10-11-21(38)17-9-5-4-8-16(17)18)19-12-13-35-27(41)36(15-6-2-1-3-7-15)28(42)37(35)20(19)14-29(30,33)25(23)39/h1-12,20,22,38H,13-14H2
InChIKeyGZPYVIYVAMGIIV-UHFFFAOYSA-N
MW643.31 g/mol
LogP5.12
Rot. Bonds2

About 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 4173453) has the molecular formula C30H19Cl4N3O5 and a molecular weight of 643.31 g/mol. Its IUPAC name is 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID4173453
Molecular FormulaC30H19Cl4N3O5
Molecular Weight643.31 g/mol
Exact Mass641.01
IUPAC Name3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESO=C1C(Cl)=C(Cl)C(=O)C2(Cl)C(c3ccc(O)c4ccccc34)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC12Cl
InChIInChI=1S/C30H19Cl4N3O5/c31-23-24(32)26(40)30(34)22(18-10-11-21(38)17-9-5-4-8-16(17)18)19-12-13-35-27(41)36(15-6-2-1-3-7-15)28(42)37(35)20(19)14-29(30,33)25(23)39/h1-12,20,22,38H,13-14H2
InChIKeyGZPYVIYVAMGIIV-UHFFFAOYSA-N
XLogP5.12
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.31
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5,6,8-tetrachloro-2-(2-hydroxy-3-prop-2-enylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 3250386
(2S,3S,8R,10R)-3,5,6,8-tetrachloro-2-(4-hydroxy-3,5-dimethylphenyl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641490
(2R,3S,8R,10R)-3,5,6,8-tetrachloro-2-(6-hydroxy-4H-chromen-3-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641544
(1R,10R,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(1-hydroxynaphthalen-2-yl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639837
(1R,10S,11S,15R)-13-(bromomethyl)-11,15-dichloro-10-(3-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639567
(1R,10R,11S,15R)-11,15-dichloro-10-(3-fluoro-2-hydroxyphenyl)-13-(4-fluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639405
13-(bromomethyl)-11,15-dichloro-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4201153
13-(bromomethyl)-11,15-dichloro-10-(3-ethoxy-2-hydroxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3442065
(1R,10S,11S,15R)-11,15-dichloro-13-(4-fluorophenyl)-10-(4-hydroxy-3-methylphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639633
(2R,3S,8R,10R)-2-(1-hydroxynaphthalen-2-yl)-3,5,6,8-tetramethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641418
6-bromo-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 4567876
2,3,4a,8a-tetrachloro-6-ethenyl-5-(4-hydroxynaphthalen-1-yl)-5,8-dihydronaphthalene-1,4-dione
CID 5056573

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 4173453) is 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is O=C1C(Cl)=C(Cl)C(=O)C2(Cl)C(c3ccc(O)c4ccccc34)C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC12Cl.
What is the InChIKey of 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is GZPYVIYVAMGIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl4N3O5/c31-23-24(32)26(40)30(34)22(18-10-11-21(38)17-9-5-4-8-16(17)18)19-12-13-35-27(41)36(15-6-2-1-3-7-15)28(42)37(35)20(19)14-29(30,33)25(23)39/h1-12,20,22,38H,13-14H2.
What are the key properties of 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 643.31 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,8-tetrachloro-2-(4-hydroxynaphthalen-1-yl)-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 4173453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).