11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene

C28H14N2OS — CID 174283408

IUPAC11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene
SMILESc1ccc2c(c1)oc1c2sc2c1c1ccc3[nH]c4cccc5c6ccccc6n2c1c3c45
InChIInChI=1S/C28H14N2OS/c1-3-10-20-14(6-1)15-8-5-9-18-22(15)24-19(29-18)13-12-17-23-26-27(32-28(23)30(20)25(17)24)16-7-2-4-11-21(16)31-26/h1-13,29H
InChIKeyHKBCTJSOVIFMGN-UHFFFAOYSA-N
MW426.50 g/mol
LogP8.43
Rot. Bonds

About 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene

11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene (PubChem CID 174283408) has the molecular formula C28H14N2OS and a molecular weight of 426.50 g/mol. Its IUPAC name is 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene.

Molecular Properties

Compound Name11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene
PubChem CID174283408
Molecular FormulaC28H14N2OS
Molecular Weight426.50 g/mol
Exact Mass426.08
IUPAC Name11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene
SMILESc1ccc2c(c1)oc1c2sc2c1c1ccc3[nH]c4cccc5c6ccccc6n2c1c3c45
InChIInChI=1S/C28H14N2OS/c1-3-10-20-14(6-1)15-8-5-9-18-22(15)24-19(29-18)13-12-17-23-26-27(32-28(23)30(20)25(17)24)16-7-2-4-11-21(16)31-26/h1-13,29H
InChIKeyHKBCTJSOVIFMGN-UHFFFAOYSA-N
XLogP8.43
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene with MolForge

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Related Compounds

9-phenyl-19-thia-9,17,28-triazaoctacyclo[15.9.1.13,26.02,7.08,16.010,15.018,22.023,27]octacosa-1(26),2(7),3,5,8(16),10,12,14,18(22),20,23(27),24-dodecaene
CID 174282940
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
CID 171595148
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-8,15-diazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2,4,6,9(14),10,12,16,18,20,22(26),23-dodecaen-11-amine
CID 170280228
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
1,5,28-triazaundecacyclo[19.17.3.02,14.04,12.06,11.015,39.018,40.022,27.028,41.029,38.031,36]hentetraconta-2(14),3,6,8,10,12,15(39),16,18(40),19,21(41),22,24,26,29,31,33,35,37-nonadecaene
CID 154967815
17-oxa-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2(7),3,5,9,11,13,15,18,20,22,24-dodecaen-5-ol
CID 148945291
4,25-dioxa-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.018,26.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17,19,21,23,26-dodecaene
CID 145347853
14-dibenzofuran-2-yl-4,5-diphenyl-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12(17),13,15-octaene
CID 163298467
26-(4-dibenzofuran-4-ylquinazolin-2-yl)-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 139570649
21-oxa-18-thia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118201063
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
12,26-dioxa-17,21-diazanonacyclo[18.14.0.03,18.04,16.05,13.06,11.022,34.025,33.027,32]tetratriaconta-1(20),2,4(16),5(13),6,8,10,14,18,22(34),23,25(33),27,29,31-pentadecaene
CID 142744192

Frequently Asked Questions

What is the IUPAC name of 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene?
The IUPAC name of 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene (CID 174283408) is 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene.
What is the SMILES notation for 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene?
The canonical SMILES for 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene is c1ccc2c(c1)oc1c2sc2c1c1ccc3[nH]c4cccc5c6ccccc6n2c1c3c45.
What is the InChIKey of 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene?
The InChIKey is HKBCTJSOVIFMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2OS/c1-3-10-20-14(6-1)15-8-5-9-18-22(15)24-19(29-18)13-12-17-23-26-27(32-28(23)30(20)25(17)24)16-7-2-4-11-21(16)31-26/h1-13,29H.
What are the key properties of 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene?
11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene has a molecular weight of 426.50 g/mol, XLogP of 8.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxa-3-thia-1,32-diazanonacyclo[16.12.1.117,20.02,13.04,12.05,10.014,31.019,24.025,30]dotriaconta-2(13),4(12),5,7,9,14(31),15,17,19(24),20,22,25,27,29-tetradecaene is sourced from PubChem (CID 174283408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).