13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene

C31H33N3 — CID 118262211

IUPAC13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c2c(c3ccccc31)CC1N(C)C=CN21
InChIInChI=1S/C31H33N3/c1-20(2)25-17-23(22-11-7-6-8-12-22)18-26(21(3)4)30(25)34-28-14-10-9-13-24(28)27-19-29-32(5)15-16-33(29)31(27)34/h6-18,20-21,29H,19H2,1-5H3
InChIKeyZGNWCFQNHXOHIG-UHFFFAOYSA-N
MW447.63 g/mol
LogP7.65
Rot. Bonds4

About 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene

13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene (PubChem CID 118262211) has the molecular formula C31H33N3 and a molecular weight of 447.63 g/mol. Its IUPAC name is 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene.

Molecular Properties

Compound Name13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene
PubChem CID118262211
Molecular FormulaC31H33N3
Molecular Weight447.63 g/mol
Exact Mass447.27
IUPAC Name13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c2c(c3ccccc31)CC1N(C)C=CN21
InChIInChI=1S/C31H33N3/c1-20(2)25-17-23(22-11-7-6-8-12-22)18-26(21(3)4)30(25)34-28-14-10-9-13-24(28)27-19-29-32(5)15-16-33(29)31(27)34/h6-18,20-21,29H,19H2,1-5H3
InChIKeyZGNWCFQNHXOHIG-UHFFFAOYSA-N
XLogP7.65
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene with MolForge

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Related Compounds

8-(2-propan-2-ylphenyl)-13-(trideuteriomethyl)-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene
CID 118262199
(2S)-1-[3,5-dimethyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]pyrrol-2-yl]-2,3-dimethyl-2H-imidazole
CID 118262154
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]indole
CID 118262173
9-[3-(1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-5-(3,5-diphenylphenyl)phenyl]-1,2-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indole
CID 58663611
5-(2,6-diphenylphenyl)-11H-indolizino[1,2-b]indol-10-ium;5-[2,6-di(propan-2-yl)phenyl]-11H-indolizino[1,2-b]indol-10-ium;5-[4-phenyl-2,6-di(propan-2-yl)phenyl]-11H-indolizino[1,2-b]indol-10-ium;5-(2-propan-2-ylphenyl)-11H-indolizino[1,2-b]indol-10-ium;5-(2,4,6-trimethylphenyl)-11H-indolizino[1,2-b]indol-10-ium
CID 160859487
2-methyl-5-phenyl-1,3-di(propan-2-yl)benzene
CID 140720985
14,36-diphenyl-3,18-di(propan-2-yl)-5,20,36-triazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,26.027,38.029,37.030,35.016,39]nonatriaconta-1(37),2(19),3,6,8,10,12(39),13,15,17,21,23,25,27(38),28,30,32,34-octadecaene
CID 170940428
2,3,6,7-tetramethyl-9-[4-[5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]carbazole
CID 140799931
2-(8-methyldibenzothiophen-2-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156657347
2-dibenzofuran-2-yl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazo[4,5-c]pyridine
CID 156657325
CID 172510862
CID 172510862
1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(8-propan-2-yldibenzothiophen-2-yl)benzimidazole
CID 156660137

Frequently Asked Questions

What is the IUPAC name of 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene?
The IUPAC name of 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene (CID 118262211) is 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene.
What is the SMILES notation for 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene?
The canonical SMILES for 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c2c(c3ccccc31)CC1N(C)C=CN21.
What is the InChIKey of 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene?
The InChIKey is ZGNWCFQNHXOHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3/c1-20(2)25-17-23(22-11-7-6-8-12-22)18-26(21(3)4)30(25)34-28-14-10-9-13-24(28)27-19-29-32(5)15-16-33(29)31(27)34/h6-18,20-21,29H,19H2,1-5H3.
What are the key properties of 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene?
13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene has a molecular weight of 447.63 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-8-[4-phenyl-2,6-di(propan-2-yl)phenyl]-8,10,13-triazatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,11-pentaene is sourced from PubChem (CID 118262211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).