3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene

C36H32N6 — CID 134386237

IUPAC3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
SMILESCN1c2cncnc2N2c3ccccc3CCC3(C)c4ccccc4N4c5ccccc5N(c5ccccc5)C4C3C12
InChIInChI=1S/C36H32N6/c1-36-21-20-24-12-6-8-16-27(24)42-33-31(22-37-23-38-33)39(2)34(42)32(36)35-40(25-13-4-3-5-14-25)29-18-10-11-19-30(29)41(35)28-17-9-7-15-26(28)36/h3-19,22-23,32,34-35H,20-21H2,1-2H3
InChIKeyMVUUCWRXMNKKMC-UHFFFAOYSA-N
MW548.69 g/mol
LogP7.54
Rot. Bonds1

About 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene

3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene (PubChem CID 134386237) has the molecular formula C36H32N6 and a molecular weight of 548.69 g/mol. Its IUPAC name is 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene.

Molecular Properties

Compound Name3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
PubChem CID134386237
Molecular FormulaC36H32N6
Molecular Weight548.69 g/mol
Exact Mass548.27
IUPAC Name3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
SMILESCN1c2cncnc2N2c3ccccc3CCC3(C)c4ccccc4N4c5ccccc5N(c5ccccc5)C4C3C12
InChIInChI=1S/C36H32N6/c1-36-21-20-24-12-6-8-16-27(24)42-33-31(22-37-23-38-33)39(2)34(42)32(36)35-40(25-13-4-3-5-14-25)29-18-10-11-19-30(29)41(35)28-17-9-7-15-26(28)36/h3-19,22-23,32,34-35H,20-21H2,1-2H3
InChIKeyMVUUCWRXMNKKMC-UHFFFAOYSA-N
XLogP7.54
TPSA38.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene with MolForge

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Related Compounds

3-methyl-17-methylidene-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene
CID 138507493
5,5-diethyl-7-methyl-6-methylidene-6aH-purino[9,8-a]quinoline
CID 145283578
1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
CID 167042896
2,5-dimethyl-19-pyridin-4-yl-12,14,16,19-tetrazapentacyclo[10.7.0.02,5.06,11.013,18]nonadeca-3,6,8,10,13,15,17-heptaene
CID 134316781
(4aS,9aS)-4a-methyl-9-phenyl-2,3,4,9a-tetrahydro-1H-pyrido[2,3-b]indole
CID 125482309
8,9,10,10,12-pentamethyl-1,12,15,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,13,15,17-hexaene
CID 146532702
(3aR,8bR)-8b-methyl-4-phenyl-2,3a-dihydro-1H-furo[2,3-b]indole
CID 6542885
1-[5-(chloromethyl)pyrimidin-4-yl]-2-methyl-2,3-dihydroindole
CID 114215376
4-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-5-amine
CID 79910439
5,5,6-triethyl-7-propan-2-yl-6,6a-dihydropurino[7,8-a]quinoline
CID 123242421
8,9-dimethyl-11-phenyl-8-(10-phenyl-10a,11-dihydroindolo[1,2-a]benzimidazol-11-yl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 163954347
1,3,17,28-tetramethyl-3,6,8,10,25,28-hexazaoctacyclo[15.13.0.02,10.04,9.011,16.018,30.019,24.025,29]triaconta-4,6,8,11,13,15,18(30),19,21,23,26-undecaene
CID 146532100

Frequently Asked Questions

What is the IUPAC name of 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
The IUPAC name of 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene (CID 134386237) is 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene.
What is the SMILES notation for 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
The canonical SMILES for 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene is CN1c2cncnc2N2c3ccccc3CCC3(C)c4ccccc4N4c5ccccc5N(c5ccccc5)C4C3C12.
What is the InChIKey of 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
The InChIKey is MVUUCWRXMNKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6/c1-36-21-20-24-12-6-8-16-27(24)42-33-31(22-37-23-38-33)39(2)34(42)32(36)35-40(25-13-4-3-5-14-25)29-18-10-11-19-30(29)41(35)28-17-9-7-15-26(28)36/h3-19,22-23,32,34-35H,20-21H2,1-2H3.
What are the key properties of 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene?
3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene has a molecular weight of 548.69 g/mol, XLogP of 7.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,19-dimethyl-33-phenyl-3,6,8,10,26,33-hexazaoctacyclo[17.15.0.02,10.04,9.011,16.020,25.026,34.027,32]tetratriaconta-4,6,8,11,13,15,20,22,24,27,29,31-dodecaene is sourced from PubChem (CID 134386237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).