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

C27H28N2OS — CID 59573067

IUPAC2-(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
SMILESCc1ccc2sc3c(c2c1)Oc1nc(C)ccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H28N2OS/c1-15-8-11-22-20(12-15)24-26(31-22)29(21-10-9-18(4)28-25(21)30-24)23-16(2)13-19(14-17(23)3)27(5,6)7/h8-14H,1-7H3
InChIKeyGZMCQZSZOHWWTF-UHFFFAOYSA-N
MW428.60 g/mol
LogP8.40
Rot. Bonds1

About 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

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 (PubChem CID 59573067) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID59573067
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC Name2-(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
SMILESCc1ccc2sc3c(c2c1)Oc1nc(C)ccc1N3c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C27H28N2OS/c1-15-8-11-22-20(12-15)24-26(31-22)29(21-10-9-18(4)28-25(21)30-24)23-16(2)13-19(14-17(23)3)27(5,6)7/h8-14H,1-7H3
InChIKeyGZMCQZSZOHWWTF-UHFFFAOYSA-N
XLogP8.40
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
11-(4-tert-butyl-2,6-dimethylphenyl)-3,9-dimethyl-[1]benzothiolo[2,3-b][1,4]benzoxazine
CID 59573303
9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene
CID 59573352
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
10-(4-tert-butyl-2,6-dimethylphenyl)-3-methylphenoxazine
CID 59572426
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethylquinolino[3,2-b][1,4]benzoxazine
CID 59572612
11-(4-tert-butyl-2,6-dimethylphenyl)-3,8-dimethylbenzo[c][1,2,5]benzotriazepine
CID 59573100
10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylphenothiazine
CID 59184123
13-(4-tert-butyl-2,6-dimethylphenyl)-4,22-dimethyl-2-oxa-13-azapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3,5,7,9,11,14,16,18,20-decaene
CID 59573219
2-(4-tert-butyl-2,6-dimethylphenyl)-6,12-dimethyl-9-oxa-2,4,13-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,11-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,12-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;9-(4-tert-butyl-2,6-dimethylphenyl)-5,13-dimethyl-2-oxa-4,9,14-triazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4,6,11,13-hexaene;10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyrazino[2,3-b][1,4]benzoxazine;10-(4-tert-butyl-2,6-dimethylphenyl)-3,7-dimethylpyridazino[4,3-b][1,4]benzoxazine
CID 157331391
5-(4-tert-butyl-2,6-dimethylphenyl)-2,7-dimethylpyrimido[4,5-b][1,4]benzoxazine
CID 59572486
6-(4-tert-butyl-2,6-dimethylphenyl)-2,9-dimethyl-[1]benzofuro[3,2-b][1,4]benzothiazine 11,11-dioxide
CID 59573279

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2sc3c(c2c1)Oc1nc(C)ccc1N3c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 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?
The InChIKey is GZMCQZSZOHWWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c1-15-8-11-22-20(12-15)24-26(31-22)29(21-10-9-18(4)28-25(21)30-24)23-16(2)13-19(14-17(23)3)27(5,6)7/h8-14H,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 428.60 g/mol, XLogP of 8.40, 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)-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 is sourced from PubChem (CID 59573067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).