6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C26H22ClN3 — CID 102048271

IUPAC6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)nc3c2[nH]c2ncccc23)cc1
InChIInChI=1S/C26H22ClN3/c1-26(2,3)18-10-6-16(7-11-18)21-15-22(17-8-12-19(27)13-9-17)29-23-20-5-4-14-28-25(20)30-24(21)23/h4-15H,1-3H3,(H,28,30)
InChIKeyRKKFQBZTEUVSMP-UHFFFAOYSA-N
MW411.94 g/mol
LogP7.40
Rot. Bonds2

About 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 102048271) has the molecular formula C26H22ClN3 and a molecular weight of 411.94 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID102048271
Molecular FormulaC26H22ClN3
Molecular Weight411.94 g/mol
Exact Mass411.15
IUPAC Name6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)nc3c2[nH]c2ncccc23)cc1
InChIInChI=1S/C26H22ClN3/c1-26(2,3)18-10-6-16(7-11-18)21-15-22(17-8-12-19(27)13-9-17)29-23-20-5-4-14-28-25(20)30-24(21)23/h4-15H,1-3H3,(H,28,30)
InChIKeyRKKFQBZTEUVSMP-UHFFFAOYSA-N
XLogP7.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.94
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

4,7-bis(4-tert-butylphenyl)-2,9-bis(4-phenylphenyl)-1,10-phenanthroline
CID 70909450
6-phenyl-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 15319205
5-(4-tert-butylphenyl)-2-(4-phenylphenyl)-1,10-phenanthroline
CID 175588713
4-(4-tert-butylphenyl)-2-(4-methylphenyl)-9H-pyrido[2,3-b]indole
CID 56931635
2-(4-tert-butylphenyl)-10-[2-(4-tert-butylphenyl)-4-phenylbenzo[g]quinolin-10-yl]-4-phenylbenzo[g]quinoline
CID 177454464
6,12-bis(4-tert-butylphenyl)-2-chlorochrysene
CID 58501264
3-[4-[2-(4-tert-butylphenyl)phenyl]phenyl]pyridine
CID 90764339
5-[4-(4-tert-butylphenyl)-2-(4-methylphenyl)quinolin-8-yl]-10-phenylphenazine
CID 176668842
5,8-difluoro-9H-pyrido[2,3-b]indole
CID 42611843
4-(4-tert-butylphenyl)-6-chloro-2-methylpyrimidine
CID 22135532
4-(4-tert-butylphenyl)-1,5-naphthyridine
CID 138968340
6,7,15,16,24,25,33,34-octakis(4-tert-butylphenyl)-2,11,20,29,37,38,39-heptazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaene
CID 177418114

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 102048271) is 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC(C)(C)c1ccc(-c2cc(-c3ccc(Cl)cc3)nc3c2[nH]c2ncccc23)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is RKKFQBZTEUVSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3/c1-26(2,3)18-10-6-16(7-11-18)21-15-22(17-8-12-19(27)13-9-17)29-23-20-5-4-14-28-25(20)30-24(21)23/h4-15H,1-3H3,(H,28,30).
What are the key properties of 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 411.94 g/mol, XLogP of 7.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)-4-(4-chlorophenyl)-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 102048271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).