13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

C75H79F3N12 — CID 164998670

IUPAC13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
SMILESCC(C)N1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC21.CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.CC(C)N1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC21.CC(C)N1c2cccnc2N2c3ccccc3CC21
InChIInChI=1S/C22H21N3.C20H25N3.C17H16F3N3.C16H17N3/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25;1-13(2)22-17-7-6-10-21-19(17)23-16-9-8-15(20(3,4)5)11-14(16)12-18(22)23;1-10(2)22-14-8-12(17(18,19)20)9-21-16(14)23-13-6-4-3-5-11(13)7-15(22)23;1-11(2)18-14-8-5-9-17-16(14)19-13-7-4-3-6-12(13)10-15(18)19/h3-13,15,21H,14H2,1-2H3;6-11,13,18H,12H2,1-5H3;3-6,8-10,15H,7H2,1-2H3;3-9,11,15H,10H2,1-2H3
InChIKeyHXKQVGWYFOBZAZ-UHFFFAOYSA-N
MW1205.54 g/mol
LogP17.30
Rot. Bonds5

About 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene

13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (PubChem CID 164998670) has the molecular formula C75H79F3N12 and a molecular weight of 1205.54 g/mol. Its IUPAC name is 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.

Molecular Properties

Compound Name13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
PubChem CID164998670
Molecular FormulaC75H79F3N12
Molecular Weight1205.54 g/mol
Exact Mass1204.65
IUPAC Name13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
SMILESCC(C)N1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC21.CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.CC(C)N1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC21.CC(C)N1c2cccnc2N2c3ccccc3CC21
InChIInChI=1S/C22H21N3.C20H25N3.C17H16F3N3.C16H17N3/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25;1-13(2)22-17-7-6-10-21-19(17)23-16-9-8-15(20(3,4)5)11-14(16)12-18(22)23;1-10(2)22-14-8-12(17(18,19)20)9-21-16(14)23-13-6-4-3-5-11(13)7-15(22)23;1-11(2)18-14-8-5-9-17-16(14)19-13-7-4-3-6-12(13)10-15(18)19/h3-13,15,21H,14H2,1-2H3;6-11,13,18H,12H2,1-5H3;3-6,8-10,15H,7H2,1-2H3;3-9,11,15H,10H2,1-2H3
InChIKeyHXKQVGWYFOBZAZ-UHFFFAOYSA-N
XLogP17.30
TPSA77.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.54
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[6-[3-(6-Pyrido[3,4-b]indol-9-ylpyridin-2-yl)-5-(trifluoromethyl)phenyl]pyridin-2-yl]pyrido[3,4-b]indole
CID 59480411
13-Fluoro-8-(4-fluorophenyl)spiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene-10,18'-2,4,7,9-tetrazaheptacyclo[19.2.2.12,9.113,19.03,8.010,15.019,27]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene]
CID 123567929
8-Ethenyl-8-[2-[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]ethyl]-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 134492150
5-Tert-butyl-8-ethenyl-8-[2-[5-ethenyl-6-methyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-9,9-dimethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
CID 134492173
5-Tert-butyl-8-ethenyl-9,9-dimethyl-11-(2-methylphenyl)-8-[2-[6-methyl-5-prop-2-enyl-7-[2-(trifluoromethyl)phenyl]-5,6a-dihydrobenzimidazolo[1,2-a]quinolin-6-yl]ethyl]-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
CID 134492197
8-Ethenyl-8-[[8-ethenyl-9-methyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]methyl]-9,9-dimethyl-11-(2-methylphenyl)-15-(trifluoromethyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 137410592
iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
CID 140806339
9-[4-[3,5-Bis(trifluoromethyl)phenyl]-5-[2,7-di(carbazol-9-yl)carbazol-9-yl]pyridin-2-yl]-2,7-di(carbazol-9-yl)carbazole
CID 146393817
9-[4-[3,5-Bis(trifluoromethyl)phenyl]-5-(3-carbazol-9-ylcarbazol-9-yl)pyridin-2-yl]-3-carbazol-9-ylcarbazole
CID 146393818
9-[5-(3,6-Diphenylcarbazol-9-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]pyridin-2-yl]-3,6-diphenylcarbazole
CID 146393822
3-[2-[6-[9-[9-[4-[3-Cyano-5-(trifluoromethyl)phenyl]-6-[3,6-di(carbazol-9-yl)carbazol-9-yl]-3-pyridinyl]-6-(1,2-dihydrocarbazol-9-yl)carbazol-3-yl]carbazol-3-yl]-2-phenyl-1,2-dihydrocarbazol-9-yl]-5-[6-[9-[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-(3-phenylcarbazol-9-yl)-2-pyridinyl]-6-phenylcarbazol-3-yl]-2-phenylcarbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393830
3-[2-[3,6-Bis(3-methylphenyl)carbazol-9-yl]-5-[3-[4-[5-[9-[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[2-[3-[9-[4-[3-cyano-5-(trifluoromethyl)phenyl]-5-[3-(4-methylphenyl)carbazol-9-yl]-2-pyridinyl]-6-(4-methylphenyl)carbazol-3-yl]-4-methylphenyl]carbazol-9-yl]-2-pyridinyl]carbazol-2-yl]-2-methylphenyl]-3-methylphenyl]-6-(3-methylphenyl)carbazol-9-yl]-4-pyridinyl]-5-(trifluoromethyl)benzonitrile
CID 146393837

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The IUPAC name of 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene (CID 164998670) is 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene.
What is the SMILES notation for 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The canonical SMILES for 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is CC(C)N1c2cc(C(F)(F)F)cnc2N2c3ccccc3CC21.CC(C)N1c2ccc(-c3ccccc3)nc2N2c3ccccc3CC21.CC(C)N1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC21.CC(C)N1c2cccnc2N2c3ccccc3CC21.
What is the InChIKey of 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
The InChIKey is HXKQVGWYFOBZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3.C20H25N3.C17H16F3N3.C16H17N3/c1-15(2)24-20-13-12-18(16-8-4-3-5-9-16)23-22(20)25-19-11-7-6-10-17(19)14-21(24)25;1-13(2)22-17-7-6-10-21-19(17)23-16-9-8-15(20(3,4)5)11-14(16)12-18(22)23;1-10(2)22-14-8-12(17(18,19)20)9-21-16(14)23-13-6-4-3-5-11(13)7-15(22)23;1-11(2)18-14-8-5-9-17-16(14)19-13-7-4-3-6-12(13)10-15(18)19/h3-13,15,21H,14H2,1-2H3;6-11,13,18H,12H2,1-5H3;3-6,8-10,15H,7H2,1-2H3;3-9,11,15H,10H2,1-2H3.
What are the key properties of 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene?
13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene has a molecular weight of 1205.54 g/mol, XLogP of 17.30, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene is sourced from PubChem (CID 164998670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).