2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde

C24H18Cl2N4O — CID 2405574

IUPAC2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@@H]3c2ccccc2C=O)cc1
InChIInChI=1S/C24H18Cl2N4O/c1-14-7-9-18(10-8-14)30-24-21(15(2)28-30)22(19-6-4-3-5-16(19)13-31)29-12-17(25)11-20(26)23(29)27-24/h3-13,22H,1-2H3/t22-/m1/s1
InChIKeyMBNYTADRMBGCHF-JOCHJYFZSA-N
MW449.34 g/mol
LogP5.95
Rot. Bonds3

About 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde

2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde (PubChem CID 2405574) has the molecular formula C24H18Cl2N4O and a molecular weight of 449.34 g/mol. Its IUPAC name is 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde
PubChem CID2405574
Molecular FormulaC24H18Cl2N4O
Molecular Weight449.34 g/mol
Exact Mass448.09
IUPAC Name2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde
SMILESCc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@@H]3c2ccccc2C=O)cc1
InChIInChI=1S/C24H18Cl2N4O/c1-14-7-9-18(10-8-14)30-24-21(15(2)28-30)22(19-6-4-3-5-16(19)13-31)29-12-17(25)11-20(26)23(29)27-24/h3-13,22H,1-2H3/t22-/m1/s1
InChIKeyMBNYTADRMBGCHF-JOCHJYFZSA-N
XLogP5.95
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde?
The IUPAC name of 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde (CID 2405574) is 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde.
What is the SMILES notation for 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde?
The canonical SMILES for 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde is Cc1ccc(-n2nc(C)c3c2N=C2C(Cl)=CC(Cl)=CN2[C@@H]3c2ccccc2C=O)cc1.
What is the InChIKey of 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde?
The InChIKey is MBNYTADRMBGCHF-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H18Cl2N4O/c1-14-7-9-18(10-8-14)30-24-21(15(2)28-30)22(19-6-4-3-5-16(19)13-31)29-12-17(25)11-20(26)23(29)27-24/h3-13,22H,1-2H3/t22-/m1/s1.
What are the key properties of 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde?
2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde has a molecular weight of 449.34 g/mol, XLogP of 5.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-10,12-dichloro-4-methyl-6-(4-methylphenyl)-1,5,6,8-tetrazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-yl]benzaldehyde is sourced from PubChem (CID 2405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).