13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene

C39H50N2O — CID 162254352

IUPAC13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccccc1C(C)(C)C)C1C=C2C(C)=CC(C)(C)N(CC)C2C=C1O3
InChIInChI=1S/C39H50N2O/c1-12-40-32-20-34-29(18-27(32)24(3)22-38(40,8)9)36(26-16-14-15-17-31(26)37(5,6)7)30-19-28-25(4)23-39(10,11)41(13-2)33(28)21-35(30)42-34/h14-23,29,32,36H,12-13H2,1-11H3
InChIKeyLTFFTHVUFQATJI-UHFFFAOYSA-N
MW562.84 g/mol
LogP9.40
Rot. Bonds3

About 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene

13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene (PubChem CID 162254352) has the molecular formula C39H50N2O and a molecular weight of 562.84 g/mol. Its IUPAC name is 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene.

Molecular Properties

Compound Name13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
PubChem CID162254352
Molecular FormulaC39H50N2O
Molecular Weight562.84 g/mol
Exact Mass562.39
IUPAC Name13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
SMILESCCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccccc1C(C)(C)C)C1C=C2C(C)=CC(C)(C)N(CC)C2C=C1O3
InChIInChI=1S/C39H50N2O/c1-12-40-32-20-34-29(18-27(32)24(3)22-38(40,8)9)36(26-16-14-15-17-31(26)37(5,6)7)30-19-28-25(4)23-39(10,11)41(13-2)33(28)21-35(30)42-34/h14-23,29,32,36H,12-13H2,1-11H3
InChIKeyLTFFTHVUFQATJI-UHFFFAOYSA-N
XLogP9.40
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.84
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene with MolForge

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Related Compounds

2-[3,6-bis(dimethylamino)-9,9a-dihydro-3H-xanthen-9-yl]-4-tert-butylbenzoate;13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene
CID 162254351
6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(3-methylpyrazin-2-yl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,14,16(21),17-octaene
CID 58291564
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(2-methylphenyl)methanimine
CID 50866646
6-ethoxy-1-ethyl-2,2,4-trimethylquinoline
CID 86152390
N-(4-tert-butylphenyl)-1-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50866447
6,20-diethyl-7,7,9,13,19,19,22-heptamethyl-2-oxa-6-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaene
CID 59941407
6,20-diethyl-7,7,9,17,19,19-hexamethyl-13-(1-methylimidazol-2-yl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene chloride
CID 53245994
1-(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)-N-(2-methylphenyl)methanimine
CID 50867062
20-ethyl-6,7,7,13,17,19,19-heptamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaene
CID 18724050
N-(1-adamantyl)-1-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methanimine
CID 3832411
2,2,4-trimethyl-1-[2-(2,2,4-trimethylquinolin-1-yl)ethyl]quinoline
CID 21265392
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471

Frequently Asked Questions

What is the IUPAC name of 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
The IUPAC name of 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene (CID 162254352) is 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene.
What is the SMILES notation for 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
The canonical SMILES for 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene is CCN1c2cc3c(cc2C(C)=CC1(C)C)C(c1ccccc1C(C)(C)C)C1C=C2C(C)=CC(C)(C)N(CC)C2C=C1O3.
What is the InChIKey of 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
The InChIKey is LTFFTHVUFQATJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N2O/c1-12-40-32-20-34-29(18-27(32)24(3)22-38(40,8)9)36(26-16-14-15-17-31(26)37(5,6)7)30-19-28-25(4)23-39(10,11)41(13-2)33(28)21-35(30)42-34/h14-23,29,32,36H,12-13H2,1-11H3.
What are the key properties of 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene?
13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene has a molecular weight of 562.84 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2-tert-butylphenyl)-6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5(10),8,11,15,17-heptaene is sourced from PubChem (CID 162254352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).