28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene

C31H16N2OS — CID 140956592

IUPAC28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene
SMILESc1ccc2c(c1)nc1c3c(ccc4c5ccccc5sc43)c3ccc4oc5ccccc5c4c3n21
InChIInChI=1S/C31H16N2OS/c1-5-11-24-21(8-1)27-25(34-24)16-15-19-18-13-14-20-17-7-2-6-12-26(17)35-30(20)28(18)31-32-22-9-3-4-10-23(22)33(31)29(19)27/h1-16H
InChIKeyGJTGHFZAAAAVGG-UHFFFAOYSA-N
MW464.55 g/mol
LogP9.06
Rot. Bonds

About 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene

28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene (PubChem CID 140956592) has the molecular formula C31H16N2OS and a molecular weight of 464.55 g/mol. Its IUPAC name is 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene.

Molecular Properties

Compound Name28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene
PubChem CID140956592
Molecular FormulaC31H16N2OS
Molecular Weight464.55 g/mol
Exact Mass464.10
IUPAC Name28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene
SMILESc1ccc2c(c1)nc1c3c(ccc4c5ccccc5sc43)c3ccc4oc5ccccc5c4c3n21
InChIInChI=1S/C31H16N2OS/c1-5-11-24-21(8-1)27-25(34-24)16-15-19-18-13-14-20-17-7-2-6-12-26(17)35-30(20)28(18)31-32-22-9-3-4-10-23(22)33(31)29(19)27/h1-16H
InChIKeyGJTGHFZAAAAVGG-UHFFFAOYSA-N
XLogP9.06
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene with MolForge

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Related Compounds

4-oxa-34-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(35),28,30,32-hexadecaene
CID 140956736
27-phenyl-13-thia-2,9,27-triazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956735
26-phenyl-4-thia-15,22,26-triazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),27,29,31,34-hexadecaene
CID 140956761
14-thia-1,3,10,25-tetrazaundecacyclo[23.16.2.02,11.04,9.012,24.013,21.015,20.026,31.032,43.035,42.036,41]tritetraconta-2,4,6,8,10,12(24),13(21),15,17,19,22,26,28,30,32(43),33,35(42),36,38,40-icosaene
CID 134552227
26-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.019,27.020,25]octacosa-1(28),2,4,6,8,11,13,15,17,19(27),20,22,24-tridecaene;27-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.020,28.021,26]octacosa-1(17),2,4,6,8,11,13,15,18,20(28),21,23,25-tridecaene;34-oxa-4-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25,27(35),28,30,32-hexadecaene;34-oxa-10-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.027,35.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27(35),28,30,32-hexadecaene
CID 160966699
7-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4(9),5,7,10,13,15,17,19,22,24,26,28-tetradecaene
CID 129092639
5-(4-dibenzothiophen-4-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129128243
6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 146513016
4-oxa-32-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),5,7,9,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;10-oxa-32-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.025,33.026,31]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25(33),26,28,30,34-hexadecaene;10-oxa-33-thia-15,22-diazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.016,21.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,16,18,20,22,25,27,29,31,34-hexadecaene
CID 159496435
12-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 163773711
4-oxa-33-thia-16,23-diazanonacyclo[22.11.0.02,14.03,11.05,10.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),5,7,9,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956443
17-phenyl-12-oxa-17,22,29,31-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-12-oxa-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.05,13.06,11.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),6,8,10,14,19,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29,34-tetrazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1(20),2,4(16),5,7(15),8,10,12,18,21,23,25,27,30(35),31,33-hexadecaene;17-phenyl-14-thia-17,22,29-triazanonacyclo[18.15.0.03,18.04,16.07,15.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,7(15),8,10,12,19,21,23,25,27,30,32,34-hexadecaene
CID 160899204

Frequently Asked Questions

What is the IUPAC name of 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene?
The IUPAC name of 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene (CID 140956592) is 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene.
What is the SMILES notation for 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene?
The canonical SMILES for 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene is c1ccc2c(c1)nc1c3c(ccc4c5ccccc5sc43)c3ccc4oc5ccccc5c4c3n21.
What is the InChIKey of 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene?
The InChIKey is GJTGHFZAAAAVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2OS/c1-5-11-24-21(8-1)27-25(34-24)16-15-19-18-13-14-20-17-7-2-6-12-26(17)35-30(20)28(18)31-32-22-9-3-4-10-23(22)33(31)29(19)27/h1-16H.
What are the key properties of 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene?
28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene has a molecular weight of 464.55 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 28-oxa-13-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),3,5,7,9,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene is sourced from PubChem (CID 140956592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).