10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

C23H15Cl3F2N4O — CID 3393688

IUPAC10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)N1C(=N2)C(Cl)=CC(Cl)=C1Cl
InChIInChI=1S/C23H15Cl3F2N4O/c1-12-18-19(13-7-9-15(10-8-13)33-23(27)28)31-20(26)16(24)11-17(25)21(31)29-22(18)32(30-12)14-5-3-2-4-6-14/h2-11,19,23H,1H3
InChIKeyDEISAYHBKCWQEX-UHFFFAOYSA-N
MW507.76 g/mol
LogP7.00
Rot. Bonds4

About 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene

10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (PubChem CID 3393688) has the molecular formula C23H15Cl3F2N4O and a molecular weight of 507.76 g/mol. Its IUPAC name is 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.

Molecular Properties

Compound Name10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
PubChem CID3393688
Molecular FormulaC23H15Cl3F2N4O
Molecular Weight507.76 g/mol
Exact Mass506.03
IUPAC Name10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene
SMILESCc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)N1C(=N2)C(Cl)=CC(Cl)=C1Cl
InChIInChI=1S/C23H15Cl3F2N4O/c1-12-18-19(13-7-9-15(10-8-13)33-23(27)28)31-20(26)16(24)11-17(25)21(31)29-22(18)32(30-12)14-5-3-2-4-6-14/h2-11,19,23H,1H3
InChIKeyDEISAYHBKCWQEX-UHFFFAOYSA-N
XLogP7.00
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The IUPAC name of 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene (CID 3393688) is 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene.
What is the SMILES notation for 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The canonical SMILES for 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is Cc1nn(-c2ccccc2)c2c1C(c1ccc(OC(F)F)cc1)N1C(=N2)C(Cl)=CC(Cl)=C1Cl.
What is the InChIKey of 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
The InChIKey is DEISAYHBKCWQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3F2N4O/c1-12-18-19(13-7-9-15(10-8-13)33-23(27)28)31-20(26)16(24)11-17(25)21(31)29-22(18)32(30-12)14-5-3-2-4-6-14/h2-11,19,23H,1H3.
What are the key properties of 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene?
10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene has a molecular weight of 507.76 g/mol, XLogP of 7.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,12,13-trichloro-2-[4-(difluoromethoxy)phenyl]-4-methyl-6-phenyl-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene is sourced from PubChem (CID 3393688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).