2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene

C26H26N2OS — CID 59573574

IUPAC2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
SMILESCc1ccc2sc3c(c2c1)Oc1ncccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C26H26N2OS/c1-15-9-10-21-19(12-15)23-25(30-21)28(20-8-7-11-27-24(20)29-23)22-16(2)13-18(14-17(22)3)26(4,5)6/h7-14H,1-6H3
InChIKeyHZDVXNDPTDQSCY-UHFFFAOYSA-N
MW414.57 g/mol
LogP8.09
Rot. Bonds1

About 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene

2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene (PubChem CID 59573574) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene.

Molecular Properties

Compound Name2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
PubChem CID59573574
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC Name2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
SMILESCc1ccc2sc3c(c2c1)Oc1ncccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C26H26N2OS/c1-15-9-10-21-19(12-15)23-25(30-21)28(20-8-7-11-27-24(20)29-23)22-16(2)13-18(14-17(22)3)26(4,5)6/h7-14H,1-6H3
InChIKeyHZDVXNDPTDQSCY-UHFFFAOYSA-N
XLogP8.09
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene with MolForge

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Related Compounds

2-(4-tert-butyl-2,6-dimethylphenyl)-6,13-dimethyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene
CID 59573067
18-(4-tert-butyl-2,6-dimethylphenyl)-4-methyl-11-oxa-13,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),3,5,8,12(17),13,15-octaene
CID 59573627
11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
CID 59573303
2-(2,4,6-trimethylphenyl)-9-oxa-2,4,7,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
CID 59572809
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
8-methyl-5-phenylpyrido[2,3-b][1,4]benzoxazine
CID 135159479
2-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-9-oxa-2,4,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573057
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
CID 59572612
5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
CID 59572486
9-(4-tert-butyl-2,6-dimethylphenyl)-14-methyl-2-oxa-5,6,9,12-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene;2-(4-tert-butyl-2,6-dimethylphenyl)-6-methyl-9-oxa-2,5,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;5-(4-tert-butyl-2,6-dimethylphenyl)-1-methylpyrido[3,4-b][1,4]benzoxazine;5-(4-tert-butyl-2,6-dimethylphenyl)-8-methylpyrido[2,3-b][1,4]benzoxazine;10-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[3,2-b][1,4]benzoxazine;10-(4-tert-butyl-2,6-dimethylphenyl)-7-methylpyrido[4,3-b][1,4]benzoxazine
CID 159389428
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene?
The IUPAC name of 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene (CID 59573574) is 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene.
What is the SMILES notation for 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene?
The canonical SMILES for 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene is Cc1ccc2sc3c(c2c1)Oc1ncccc1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene?
The InChIKey is HZDVXNDPTDQSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-15-9-10-21-19(12-15)23-25(30-21)28(20-8-7-11-27-24(20)29-23)22-16(2)13-18(14-17(22)3)26(4,5)6/h7-14H,1-6H3.
What are the key properties of 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene?
2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene has a molecular weight of 414.57 g/mol, XLogP of 8.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,6-dimethylphenyl)-13-methyl-9-oxa-17-thia-2,7-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),4,6,11(16),12,14-heptaene is sourced from PubChem (CID 59573574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).