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

C31H16N2OS — CID 140956443

IUPAC4-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
SMILESc1ccc2c(c1)nc1c3ccc4c5ccccc5oc4c3c3cc4sc5ccccc5c4cc3n21
InChIInChI=1S/C31H16N2OS/c1-5-11-26-17(7-1)19-13-14-20-29(30(19)34-26)22-16-28-21(18-8-2-6-12-27(18)35-28)15-25(22)33-24-10-4-3-9-23(24)32-31(20)33/h1-16H
InChIKeyFPYKVPBGVZOMCG-UHFFFAOYSA-N
MW464.55 g/mol
LogP9.06
Rot. Bonds

About 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

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 (PubChem CID 140956443) has the molecular formula C31H16N2OS and a molecular weight of 464.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140956443
Molecular FormulaC31H16N2OS
Molecular Weight464.55 g/mol
Exact Mass464.10
IUPAC Name4-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
SMILESc1ccc2c(c1)nc1c3ccc4c5ccccc5oc4c3c3cc4sc5ccccc5c4cc3n21
InChIInChI=1S/C31H16N2OS/c1-5-11-26-17(7-1)19-13-14-20-29(30(19)34-26)22-16-28-21(18-8-2-6-12-27(18)35-28)15-25(22)33-24-10-4-3-9-23(24)32-31(20)33/h1-16H
InChIKeyFPYKVPBGVZOMCG-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 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 with MolForge

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Related Compounds

20-oxa-27-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956676
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
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
10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene
CID 140956344
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
10-phenyl-27-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.028,33]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,28,30,32,34-hexadecaene;10-phenyl-33-thia-10,16,23-triazanonacyclo[22.11.0.02,14.03,11.04,9.015,23.017,22.026,34.027,32]pentatriaconta-1(24),2(14),3(11),4,6,8,12,15,17,19,21,25,27,29,31,34-hexadecaene;14-phenyl-27-thia-2,9,14-triazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.015,20.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,15,17,19,21,25,28,30,32,34-hexadecaene
CID 159420328
30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.013,18.023,31.024,29]dotriaconta-1(21),3,5,7,9,11,13,15,17,19,22,24,26,28,31-pentadecaene
CID 139436351
19-oxa-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 163637513
26-thia-2,9,15-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503874
11-(10,15,26-trioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),20,22,24-dodecaen-12-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 138651043
9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 129128192
26-thia-2,9,14-triazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.020,25]octacosa-1(17),3,5,7,9,11(16),12,14,18,20,22,24,27-tridecaene
CID 163503873

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(c1)nc1c3ccc4c5ccccc5oc4c3c3cc4sc5ccccc5c4cc3n21.
What is the InChIKey of 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?
The InChIKey is FPYKVPBGVZOMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2OS/c1-5-11-26-17(7-1)19-13-14-20-29(30(19)34-26)22-16-28-21(18-8-2-6-12-27(18)35-28)15-25(22)33-24-10-4-3-9-23(24)32-31(20)33/h1-16H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 140956443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).