8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C39H40N4 — CID 123630412

IUPAC8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(C)c2ccccc2N2c3nc(-c4ccccc4C)c(-c4ccccc4C)nc3N(c3ccccc3)C2C1(C)CC
InChIInChI=1S/C39H40N4/c1-7-38(5)31-24-16-17-25-32(31)43-36-35(42(28-20-10-9-11-21-28)37(43)39(38,6)8-2)40-33(29-22-14-12-18-26(29)3)34(41-36)30-23-15-13-19-27(30)4/h9-25,37H,7-8H2,1-6H3
InChIKeyFIRKMTHHHHAJRU-UHFFFAOYSA-N
MW564.78 g/mol
LogP10.14
Rot. Bonds5

About 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 123630412) has the molecular formula C39H40N4 and a molecular weight of 564.78 g/mol. Its IUPAC name is 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID123630412
Molecular FormulaC39H40N4
Molecular Weight564.78 g/mol
Exact Mass564.33
IUPAC Name8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(C)c2ccccc2N2c3nc(-c4ccccc4C)c(-c4ccccc4C)nc3N(c3ccccc3)C2C1(C)CC
InChIInChI=1S/C39H40N4/c1-7-38(5)31-24-16-17-25-32(31)43-36-35(42(28-20-10-9-11-21-28)37(43)39(38,6)8-2)40-33(29-22-14-12-18-26(29)3)34(41-36)30-23-15-13-19-27(30)4/h9-25,37H,7-8H2,1-6H3
InChIKeyFIRKMTHHHHAJRU-UHFFFAOYSA-N
XLogP10.14
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Related Compounds

11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123389102
8,9-diethyl-8,9,11-trimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123524781
8-ethenyl-8,9-diethyl-9-methyl-11-phenyl-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123689717
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
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
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
14,15-diethyl-8,8,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144714092
10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
8,8,15,16-tetraethyl-12-phenyl-1,12,14,17-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,9,13,15,17-heptaene
CID 129200560
(10R)-8-fluoro-8,9,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144724858
5,6-diethyl-5,6,7-trimethyl-10,11-dihydro-6aH-benzimidazolo[1,2-a]quinoline
CID 144898407
ethane;4-ethyl-2-methyl-18-(2-methylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 144936213

Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 123630412) is 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(C)c2ccccc2N2c3nc(-c4ccccc4C)c(-c4ccccc4C)nc3N(c3ccccc3)C2C1(C)CC.
What is the InChIKey of 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is FIRKMTHHHHAJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4/c1-7-38(5)31-24-16-17-25-32(31)43-36-35(42(28-20-10-9-11-21-28)37(43)39(38,6)8-2)40-33(29-22-14-12-18-26(29)3)34(41-36)30-23-15-13-19-27(30)4/h9-25,37H,7-8H2,1-6H3.
What are the key properties of 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 564.78 g/mol, XLogP of 10.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-8,9-dimethyl-14,15-bis(2-methylphenyl)-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 123630412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).