3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene

C40H44O2S4 — CID 23660361

IUPAC3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
SMILESCC(C)(C)c1cc2sc3cc(C(C)(C)C)cc4sc5cc(C(C)(C)C)cc6sc7cc(C(C)(C)C)cc(sc(c1)c2oc34)c7oc65
InChIInChI=1S/C40H44O2S4/c1-37(2,3)21-13-25-33-29(17-21)45-30-18-23(39(7,8)9)15-27-35(30)42-36-28(44-27)16-24(40(10,11)12)20-32(36)46-31-19-22(38(4,5)6)14-26(43-25)34(31)41-33/h13-20H,1-12H3
InChIKeyMDOOWFWZUXENHQ-UHFFFAOYSA-N
MW685.06 g/mol
LogP14.91
Rot. Bonds

About 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene

3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene (PubChem CID 23660361) has the molecular formula C40H44O2S4 and a molecular weight of 685.06 g/mol. Its IUPAC name is 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene.

Molecular Properties

Compound Name3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
PubChem CID23660361
Molecular FormulaC40H44O2S4
Molecular Weight685.06 g/mol
Exact Mass684.22
IUPAC Name3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene
SMILESCC(C)(C)c1cc2sc3cc(C(C)(C)C)cc4sc5cc(C(C)(C)C)cc6sc7cc(C(C)(C)C)cc(sc(c1)c2oc34)c7oc65
InChIInChI=1S/C40H44O2S4/c1-37(2,3)21-13-25-33-29(17-21)45-30-18-23(39(7,8)9)15-27-35(30)42-36-28(44-27)16-24(40(10,11)12)20-32(36)46-31-19-22(38(4,5)6)14-26(43-25)34(31)41-33/h13-20H,1-12H3
InChIKeyMDOOWFWZUXENHQ-UHFFFAOYSA-N
XLogP14.91
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.06
LogP ≤ 514.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene with MolForge

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Related Compounds

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15,35,55,75-Tetra-tert-butyl-12,32,52,72-tetramethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane
CID 5242700
Agn-PC-0LP4U9
CID 5248766
3,9,29,35-Tetratert-butyl-13,16,19,22,25,39,42,45,48,51-decaoxa-6,32,53,54-tetrathiaheptacyclo[35.15.1.111,27.05,52.07,12.026,31.033,38]tetrapentaconta-1,3,5(52),7(12),8,10,26(31),27,29,33(38),34,36-dodecaene
CID 5249687
19,25,45,51-Tetratert-butyl-3,6,9,12,15,29,32,35,38,41-decaoxa-22,48,53,54-tetrathiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1,16(21),17,19,23(28),24,26,42,44,46,49,51-dodecaene
CID 5249689
2-[[5,11,17,23-Tetratert-butyl-27-(cyanomethoxy)-26,28-dihydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]oxy]acetonitrile
CID 5255242
Ethyl 2-[[19,25,31,36-tetratert-butyl-41-(2-ethoxy-2-oxoethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1(32),2(29),16(21),17,19,23(41),24,26,30,34,36,38(40)-dodecaen-40-yl]oxy]acetate
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CID 11285817
15,35,55,75-Tetra-tert-butyl-32,72-dimethoxy-2,4,6,8-tetrathia-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-12,52-diol
CID 11377669
5,11,17,23-Tetratert-butyl-25,26,27,28-tetramethoxy-2lambda6,8lambda6,14lambda6,20lambda6-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene 2,2,8,8,14,14,20,20-octaoxide
CID 11388920
19,25,31,36-Tetratert-butyl-40,41-bis(phenylmethoxy)-3,6,9,12,15-pentaoxa-22,28,33,39-tetrathiahexacyclo[15.15.7.123,27.134,38.02,29.016,21]hentetraconta-1,16,18,20,23(41),24,26,29,31,34,36,38(40)-dodecaene
CID 11389127

Frequently Asked Questions

What is the IUPAC name of 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
The IUPAC name of 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene (CID 23660361) is 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene.
What is the SMILES notation for 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
The canonical SMILES for 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene is CC(C)(C)c1cc2sc3cc(C(C)(C)C)cc4sc5cc(C(C)(C)C)cc6sc7cc(C(C)(C)C)cc(sc(c1)c2oc34)c7oc65.
What is the InChIKey of 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
The InChIKey is MDOOWFWZUXENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O2S4/c1-37(2,3)21-13-25-33-29(17-21)45-30-18-23(39(7,8)9)15-27-35(30)42-36-28(44-27)16-24(40(10,11)12)20-32(36)46-31-19-22(38(4,5)6)14-26(43-25)34(31)41-33/h13-20H,1-12H3.
What are the key properties of 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene?
3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene has a molecular weight of 685.06 g/mol, XLogP of 14.91, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,17,23-tetratert-butyl-13,27-dioxa-6,20,29,30-tetrathiaheptacyclo[23.3.1.111,15.05,28.07,12.014,19.021,26]triaconta-1,3,5(28),7(12),8,10,14(19),15,17,21(26),22,24-dodecaene is sourced from PubChem (CID 23660361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).