24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene

C116H64N8O2S2 — CID 157053686

IUPAC24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
SMILESc1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)oc1ccccc14.c1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)sc1ccccc14.c1ccc2c(c1)ccc1c3cc4oc5ccccc5c4cc3n3c4ccccc4nc3c21.c1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3n3c4ccccc4nc3c21
InChIInChI=1S/2C29H16N2O.2C29H16N2S/c1-2-8-18-17(7-1)13-14-20-21-16-27-22(19-9-3-6-12-26(19)32-27)15-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-16-27-22(19-9-3-6-12-26(19)32-27)15-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20/h4*1-16H
InChIKeyAAMPTLPHFZAOEF-UHFFFAOYSA-N
MW1665.98 g/mol
LogP32.32
Rot. Bonds

About 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene

24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene (PubChem CID 157053686) has the molecular formula C116H64N8O2S2 and a molecular weight of 1665.98 g/mol. Its IUPAC name is 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene.

Molecular Properties

Compound Name24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
PubChem CID157053686
Molecular FormulaC116H64N8O2S2
Molecular Weight1665.98 g/mol
Exact Mass1664.46
IUPAC Name24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene
SMILESc1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)oc1ccccc14.c1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)sc1ccccc14.c1ccc2c(c1)ccc1c3cc4oc5ccccc5c4cc3n3c4ccccc4nc3c21.c1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3n3c4ccccc4nc3c21
InChIInChI=1S/2C29H16N2O.2C29H16N2S/c1-2-8-18-17(7-1)13-14-20-21-16-27-22(19-9-3-6-12-26(19)32-27)15-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-16-27-22(19-9-3-6-12-26(19)32-27)15-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20/h4*1-16H
InChIKeyAAMPTLPHFZAOEF-UHFFFAOYSA-N
XLogP32.32
TPSA95.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001665.98
LogP ≤ 532.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?
The IUPAC name of 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene (CID 157053686) is 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene.
What is the SMILES notation for 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?
The canonical SMILES for 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene is c1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)oc1ccccc14.c1ccc2c(c1)ccc1c3cc4c(cc3n3c5ccccc5nc3c21)sc1ccccc14.c1ccc2c(c1)ccc1c3cc4oc5ccccc5c4cc3n3c4ccccc4nc3c21.c1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3n3c4ccccc4nc3c21.
What is the InChIKey of 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?
The InChIKey is AAMPTLPHFZAOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H16N2O.2C29H16N2S/c1-2-8-18-17(7-1)13-14-20-21-16-27-22(19-9-3-6-12-26(19)32-27)15-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-16-27-22(19-9-3-6-12-26(19)32-27)15-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20;1-2-8-18-17(7-1)13-14-20-21-15-22-19-9-3-6-12-26(19)32-27(22)16-25(21)31-24-11-5-4-10-23(24)30-29(31)28(18)20/h4*1-16H.
What are the key properties of 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene?
24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene has a molecular weight of 1665.98 g/mol, XLogP of 32.32, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 24-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-oxa-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene;24-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene;30-thia-2,9-diazaoctacyclo[19.11.0.02,10.03,8.011,20.012,17.023,31.024,29]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28,31-pentadecaene is sourced from PubChem (CID 157053686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).