4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene

C33H33N3 — CID 132575234

IUPAC4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)c3cc4n(c3n2)Cc2ccccc2-4)cc1
InChIInChI=1S/C33H33N3/c1-32(2,3)24-15-11-21(12-16-24)29-27-19-28-26-10-8-7-9-23(26)20-36(28)31(27)35-30(34-29)22-13-17-25(18-14-22)33(4,5)6/h7-19H,20H2,1-6H3
InChIKeyARQYHJMSLBFTEX-UHFFFAOYSA-N
MW471.65 g/mol
LogP8.39
Rot. Bonds2

About 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene

4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene (PubChem CID 132575234) has the molecular formula C33H33N3 and a molecular weight of 471.65 g/mol. Its IUPAC name is 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene.

Molecular Properties

Compound Name4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene
PubChem CID132575234
Molecular FormulaC33H33N3
Molecular Weight471.65 g/mol
Exact Mass471.27
IUPAC Name4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene
SMILESCC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)c3cc4n(c3n2)Cc2ccccc2-4)cc1
InChIInChI=1S/C33H33N3/c1-32(2,3)24-15-11-21(12-16-24)29-27-19-28-26-10-8-7-9-23(26)20-36(28)31(27)35-30(34-29)22-13-17-25(18-14-22)33(4,5)6/h7-19H,20H2,1-6H3
InChIKeyARQYHJMSLBFTEX-UHFFFAOYSA-N
XLogP8.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene with MolForge

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Related Compounds

2-(4-tert-butylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 134252303
4-(4-tert-butylphenyl)-14-phenyl-3,5,13,15,28,30-hexazahexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(25),2(30),3,5,7,9,11(29),12,14,16(28),17,19,21(27),22(26),23-pentadecaene
CID 134507698
2-(4-tert-butylphenyl)quinazolin-4-amine
CID 23762885
4-[4-(4-tert-butylphenyl)phenyl]-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
CID 121401678
9-[4-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-dibenzothiophen-1-ylcarbazole
CID 156521844
1-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-3-carbazol-9-yl-9-phenylcarbazole
CID 134597649
3,6-ditert-butyl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-fluorophenyl)phenyl]carbazole
CID 138549530
4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 177283109
16,22-bis(4-tert-butylphenyl)-19-(2-phenylquinazolin-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 169073163
2-phenyl-4-[4-(4-phenylquinazolin-2-yl)phenyl]-5H-indeno[1,2-d]pyrimidine
CID 122487429
2-(4-chlorophenyl)-3-methyl-5H-imidazo[2,1-a]isoindole bromide
CID 21239832
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-ditert-butylcarbazole
CID 149127050

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene?
The IUPAC name of 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene (CID 132575234) is 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene.
What is the SMILES notation for 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene?
The canonical SMILES for 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene is CC(C)(C)c1ccc(-c2nc(-c3ccc(C(C)(C)C)cc3)c3cc4n(c3n2)Cc2ccccc2-4)cc1.
What is the InChIKey of 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene?
The InChIKey is ARQYHJMSLBFTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3/c1-32(2,3)24-15-11-21(12-16-24)29-27-19-28-26-10-8-7-9-23(26)20-36(28)31(27)35-30(34-29)22-13-17-25(18-14-22)33(4,5)6/h7-19H,20H2,1-6H3.
What are the key properties of 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene?
4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene has a molecular weight of 471.65 g/mol, XLogP of 8.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-tert-butylphenyl)-1,3,5-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaene is sourced from PubChem (CID 132575234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).