13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene

C81H78N10 — CID 165079074

IUPAC13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene
SMILESCC(C)(C)c1ccc2c(c1)N1c3cccnc3N(c3ccccc3-c3ccccc3)C1C2.CC(C)(C)c1ccc2c(c1)N1c3nccnc3N(c3ccccc3-c3ccccc3)C1C2.Cc1ccccc1N1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12
InChIInChI=1S/C29H27N3.C28H26N4.C24H25N3/c1-29(2,3)22-16-15-21-18-27-31(26(21)19-22)25-14-9-17-30-28(25)32(27)24-13-8-7-12-23(24)20-10-5-4-6-11-20;1-28(2,3)21-14-13-20-17-25-31(26-27(30-16-15-29-26)32(25)24(20)18-21)23-12-8-7-11-22(23)19-9-5-4-6-10-19;1-16-8-5-6-9-19(16)26-21-10-7-13-25-23(21)27-20-12-11-18(24(2,3)4)14-17(20)15-22(26)27/h4-17,19,27H,18H2,1-3H3;4-16,18,25H,17H2,1-3H3;5-14,22H,15H2,1-4H3
InChIKeyUUWJNZCKMMHCLO-UHFFFAOYSA-N
MW1191.59 g/mol
LogP19.69
Rot. Bonds5

About 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene

13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene (PubChem CID 165079074) has the molecular formula C81H78N10 and a molecular weight of 1191.59 g/mol. Its IUPAC name is 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene.

Molecular Properties

Compound Name13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene
PubChem CID165079074
Molecular FormulaC81H78N10
Molecular Weight1191.59 g/mol
Exact Mass1190.64
IUPAC Name13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene
SMILESCC(C)(C)c1ccc2c(c1)N1c3cccnc3N(c3ccccc3-c3ccccc3)C1C2.CC(C)(C)c1ccc2c(c1)N1c3nccnc3N(c3ccccc3-c3ccccc3)C1C2.Cc1ccccc1N1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12
InChIInChI=1S/C29H27N3.C28H26N4.C24H25N3/c1-29(2,3)22-16-15-21-18-27-31(26(21)19-22)25-14-9-17-30-28(25)32(27)24-13-8-7-12-23(24)20-10-5-4-6-11-20;1-28(2,3)21-14-13-20-17-25-31(26-27(30-16-15-29-26)32(25)24(20)18-21)23-12-8-7-11-22(23)19-9-5-4-6-10-19;1-16-8-5-6-9-19(16)26-21-10-7-13-25-23(21)27-20-12-11-18(24(2,3)4)14-17(20)15-22(26)27/h4-17,19,27H,18H2,1-3H3;4-16,18,25H,17H2,1-3H3;5-14,22H,15H2,1-4H3
InChIKeyUUWJNZCKMMHCLO-UHFFFAOYSA-N
XLogP19.69
TPSA71.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001191.59
LogP ≤ 519.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene with MolForge

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Related Compounds

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8,8-diethyl-11-(2-methylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
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13-tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene
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3-(4-tert-butylphenyl)-1-(2-phenylphenyl)-2H-imidazo[4,5-b]pyridine
CID 140794417
5-tert-butyl-8,8,9-triethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123961615
5-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
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(2S)-1,2-dimethyl-3-[2-methyl-4-[3-[(2S)-2-methyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridin-1-yl]phenyl]phenyl]-2H-imidazo[4,5-b]pyrazine
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8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 138752032
2-ethoxy-1-phenyl-3-(2-phenylphenyl)-2H-imidazo[4,5-b]pyrazine
CID 118429258

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene?
The IUPAC name of 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene (CID 165079074) is 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene.
What is the SMILES notation for 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene?
The canonical SMILES for 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene is CC(C)(C)c1ccc2c(c1)N1c3cccnc3N(c3ccccc3-c3ccccc3)C1C2.CC(C)(C)c1ccc2c(c1)N1c3nccnc3N(c3ccccc3-c3ccccc3)C1C2.Cc1ccccc1N1c2cccnc2N2c3ccc(C(C)(C)C)cc3CC12.
What is the InChIKey of 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene?
The InChIKey is UUWJNZCKMMHCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3.C28H26N4.C24H25N3/c1-29(2,3)22-16-15-21-18-27-31(26(21)19-22)25-14-9-17-30-28(25)32(27)24-13-8-7-12-23(24)20-10-5-4-6-11-20;1-28(2,3)21-14-13-20-17-25-31(26-27(30-16-15-29-26)32(25)24(20)18-21)23-12-8-7-11-22(23)19-9-5-4-6-10-19;1-16-8-5-6-9-19(16)26-21-10-7-13-25-23(21)27-20-12-11-18(24(2,3)4)14-17(20)15-22(26)27/h4-17,19,27H,18H2,1-3H3;4-16,18,25H,17H2,1-3H3;5-14,22H,15H2,1-4H3.
What are the key properties of 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene?
13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene has a molecular weight of 1191.59 g/mol, XLogP of 19.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-8-(2-methylphenyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;14-tert-butyl-8-(2-phenylphenyl)-1,6,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene is sourced from PubChem (CID 165079074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).