8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

C36H40N4 — CID 129190543

IUPAC8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(C)c2cc(C(C)C)c(-c3ccccc3)cc2N2c3nccnc3N(c3ccc(C(C)C)cc3)C2C1(C)C
InChIInChI=1S/C36H40N4/c1-9-36(8)30-21-28(24(4)5)29(26-13-11-10-12-14-26)22-31(30)40-33-32(37-19-20-38-33)39(34(40)35(36,6)7)27-17-15-25(16-18-27)23(2)3/h9-24,34H,1H2,2-8H3
InChIKeyAGLKWQWXEDGVDI-UHFFFAOYSA-N
MW528.74 g/mol
LogP9.49
Rot. Bonds5

About 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene

8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (PubChem CID 129190543) has the molecular formula C36H40N4 and a molecular weight of 528.74 g/mol. Its IUPAC name is 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.

Molecular Properties

Compound Name8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
PubChem CID129190543
Molecular FormulaC36H40N4
Molecular Weight528.74 g/mol
Exact Mass528.33
IUPAC Name8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
SMILESC=CC1(C)c2cc(C(C)C)c(-c3ccccc3)cc2N2c3nccnc3N(c3ccc(C(C)C)cc3)C2C1(C)C
InChIInChI=1S/C36H40N4/c1-9-36(8)30-21-28(24(4)5)29(26-13-11-10-12-14-26)22-31(30)40-33-32(37-19-20-38-33)39(34(40)35(36,6)7)27-17-15-25(16-18-27)23(2)3/h9-24,34H,1H2,2-8H3
InChIKeyAGLKWQWXEDGVDI-UHFFFAOYSA-N
XLogP9.49
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene with MolForge

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Related Compounds

8-ethenyl-8,9,9-trimethyl-11-(2-phenylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 137410585
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
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
4-tert-butyl-8-ethenyl-8,9,9-trimethyl-11-(2-methylphenyl)-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12(17),13,15-hexaene
CID 129304962
10,10-dimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene
CID 144782319
9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123635057
8,8,9,9-tetramethyl-11-phenyl-14,15-dipyridin-3-yl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138723192
4-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-8,8,9,9-tetramethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 148772368
3,4-diphenyl-1-(4-propan-2-ylphenyl)pyrrole
CID 102125597
CID 172510642
CID 172510642
15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene
CID 129215501
14-bromo-13-ethyl-8-(4-ethylphenyl)-10,10-dimethyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;ethene
CID 144782448

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The IUPAC name of 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene (CID 129190543) is 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene.
What is the SMILES notation for 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The canonical SMILES for 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is C=CC1(C)c2cc(C(C)C)c(-c3ccccc3)cc2N2c3nccnc3N(c3ccc(C(C)C)cc3)C2C1(C)C.
What is the InChIKey of 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
The InChIKey is AGLKWQWXEDGVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4/c1-9-36(8)30-21-28(24(4)5)29(26-13-11-10-12-14-26)22-31(30)40-33-32(37-19-20-38-33)39(34(40)35(36,6)7)27-17-15-25(16-18-27)23(2)3/h9-24,34H,1H2,2-8H3.
What are the key properties of 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene?
8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene has a molecular weight of 528.74 g/mol, XLogP of 9.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8,9,9-trimethyl-4-phenyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene is sourced from PubChem (CID 129190543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).