(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

C30H27N3S — CID 73333204

IUPAC(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C30H27N3S/c1-20-8-12-22(13-9-20)16-25-17-31-18-26-28(25)32-30-33(29(26)24-14-10-21(2)11-15-24)27(19-34-30)23-6-4-3-5-7-23/h3-16,19,29,31H,17-18H2,1-2H3/b25-16+
InChIKeyKGZWOOTZJBDGCI-PCLIKHOPSA-N
MW461.63 g/mol
LogP6.70
Rot. Bonds3

About (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene

(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (PubChem CID 73333204) has the molecular formula C30H27N3S and a molecular weight of 461.63 g/mol. Its IUPAC name is (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.

Molecular Properties

Compound Name(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
PubChem CID73333204
Molecular FormulaC30H27N3S
Molecular Weight461.63 g/mol
Exact Mass461.19
IUPAC Name(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
SMILESCc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(C)cc2)cc1
InChIInChI=1S/C30H27N3S/c1-20-8-12-22(13-9-20)16-25-17-31-18-26-28(25)32-30-33(29(26)24-14-10-21(2)11-15-24)27(19-34-30)23-6-4-3-5-7-23/h3-16,19,29,31H,17-18H2,1-2H3/b25-16+
InChIKeyKGZWOOTZJBDGCI-PCLIKHOPSA-N
XLogP6.70
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene with MolForge

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Related Compounds

(5R,7R,9Z)-9-benzylidene-7-methyl-3-(4-methylphenyl)-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 98179838
11-methyl-6,8-bis(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene;hydrobromide
CID 75256689
(8S,13E)-8-(4-fluorophenyl)-13-[(4-fluorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 6878590
3-(4-chlorophenyl)-5-(4-methylphenyl)-9-[(4-methylphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 4301906
3,5-bis(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 3773605
(13E)-8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-6-(4-fluorophenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 73333302
1-[7-methyl-5-(4-methylphenyl)-3-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl]ethanone
CID 102102055
(5R,7S,9E)-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-7-methyl-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 98141950
(9Z)-3-(4-bromophenyl)-5-[4-(difluoromethoxy)phenyl]-9-[[4-(difluoromethoxy)phenyl]methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 127254625
(9E)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-3-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazoline
CID 6512787
8-(2-chlorophenyl)-13-[(2-chlorophenyl)methylidene]-11-methyl-6-(4-methylphenyl)-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene
CID 4269711
13-(4-chlorophenyl)-11-(4-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene
CID 3724944

Frequently Asked Questions

What is the IUPAC name of (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The IUPAC name of (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene (CID 73333204) is (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene.
What is the SMILES notation for (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The canonical SMILES for (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is Cc1ccc(/C=C2\CNCC3=C2N=C2SC=C(c4ccccc4)N2C3c2ccc(C)cc2)cc1.
What is the InChIKey of (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
The InChIKey is KGZWOOTZJBDGCI-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H27N3S/c1-20-8-12-22(13-9-20)16-25-17-31-18-26-28(25)32-30-33(29(26)24-14-10-21(2)11-15-24)27(19-34-30)23-6-4-3-5-7-23/h3-16,19,29,31H,17-18H2,1-2H3/b25-16+.
What are the key properties of (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene?
(13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene has a molecular weight of 461.63 g/mol, XLogP of 6.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-(4-methylphenyl)-13-[(4-methylphenyl)methylidene]-6-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5-triene is sourced from PubChem (CID 73333204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).