8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene

C27H21Cl2N5 — CID 155807564

IUPAC8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)CNC(c1ccc(Cl)cc1)N3
InChIInChI=1S/C27H21Cl2N5/c1-16-23-24(17-7-11-19(28)12-8-17)22-15-30-25(18-9-13-20(29)14-10-18)31-26(22)32-27(23)34(33-16)21-5-3-2-4-6-21/h2-14,25,30H,15H2,1H3,(H,31,32)
InChIKeyXMWBLWMKBNLQJP-UHFFFAOYSA-N
MW486.41 g/mol
LogP6.92
Rot. Bonds3

About 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene

8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene (PubChem CID 155807564) has the molecular formula C27H21Cl2N5 and a molecular weight of 486.41 g/mol. Its IUPAC name is 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene.

Molecular Properties

Compound Name8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene
PubChem CID155807564
Molecular FormulaC27H21Cl2N5
Molecular Weight486.41 g/mol
Exact Mass485.12
IUPAC Name8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)CNC(c1ccc(Cl)cc1)N3
InChIInChI=1S/C27H21Cl2N5/c1-16-23-24(17-7-11-19(28)12-8-17)22-15-30-25(18-9-13-20(29)14-10-18)31-26(22)32-27(23)34(33-16)21-5-3-2-4-6-21/h2-14,25,30H,15H2,1H3,(H,31,32)
InChIKeyXMWBLWMKBNLQJP-UHFFFAOYSA-N
XLogP6.92
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene?
The IUPAC name of 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene (CID 155807564) is 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene.
What is the SMILES notation for 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene?
The canonical SMILES for 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene is Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)CNC(c1ccc(Cl)cc1)N3.
What is the InChIKey of 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene?
The InChIKey is XMWBLWMKBNLQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl2N5/c1-16-23-24(17-7-11-19(28)12-8-17)22-15-30-25(18-9-13-20(29)14-10-18)31-26(22)32-27(23)34(33-16)21-5-3-2-4-6-21/h2-14,25,30H,15H2,1H3,(H,31,32).
What are the key properties of 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene?
8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene has a molecular weight of 486.41 g/mol, XLogP of 6.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,12-bis(4-chlorophenyl)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene is sourced from PubChem (CID 155807564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).