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

C26H29BrN4 — CID 144782448

IUPAC14-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
SMILESC=C.CCc1ccc(N2c3nccnc3N3c4cc(Br)c(CC)cc4C(C)(C)C23)cc1
InChIInChI=1S/C24H25BrN4.C2H4/c1-5-15-7-9-17(10-8-15)28-21-22(27-12-11-26-21)29-20-14-19(25)16(6-2)13-18(20)24(3,4)23(28)29;1-2/h7-14,23H,5-6H2,1-4H3;1-2H2
InChIKeyYHAFBORCIWUFOW-UHFFFAOYSA-N
MW477.45 g/mol
LogP7.07
Rot. Bonds3

About 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

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 (PubChem CID 144782448) has the molecular formula C26H29BrN4 and a molecular weight of 477.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-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
PubChem CID144782448
Molecular FormulaC26H29BrN4
Molecular Weight477.45 g/mol
Exact Mass476.16
IUPAC Name14-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
SMILESC=C.CCc1ccc(N2c3nccnc3N3c4cc(Br)c(CC)cc4C(C)(C)C23)cc1
InChIInChI=1S/C24H25BrN4.C2H4/c1-5-15-7-9-17(10-8-15)28-21-22(27-12-11-26-21)29-20-14-19(25)16(6-2)13-18(20)24(3,4)23(28)29;1-2/h7-14,23H,5-6H2,1-4H3;1-2H2
InChIKeyYHAFBORCIWUFOW-UHFFFAOYSA-N
XLogP7.07
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.CCc1ccc(N2c3nccnc3N3c4cc(Br)c(CC)cc4C(C)(C)C23)cc1.
What is the InChIKey of 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?
The InChIKey is YHAFBORCIWUFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4.C2H4/c1-5-15-7-9-17(10-8-15)28-21-22(27-12-11-26-21)29-20-14-19(25)16(6-2)13-18(20)24(3,4)23(28)29;1-2/h7-14,23H,5-6H2,1-4H3;1-2H2.
What are the key properties of 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?
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 has a molecular weight of 477.45 g/mol, XLogP of 7.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144782448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).