16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

C38H19N3OS — CID 118616005

IUPAC16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1cc2sc4ccccc4c2c2c4cc(-c5cccc6c5oc5ccccc56)ccc4n3c12
InChIInChI=1S/C38H19N3OS/c1-5-14-30-22(8-1)23-11-7-10-21(37(23)42-30)20-16-17-29-25(18-20)34-33-24-9-2-6-15-31(24)43-32(33)19-26-35-38(41(29)36(26)34)40-28-13-4-3-12-27(28)39-35/h1-19H
InChIKeyAPHGKEXPPSKODD-UHFFFAOYSA-N
MW565.66 g/mol
LogP10.71
Rot. Bonds1

About 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (PubChem CID 118616005) has the molecular formula C38H19N3OS and a molecular weight of 565.66 g/mol. Its IUPAC name is 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

Compound Name16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
PubChem CID118616005
Molecular FormulaC38H19N3OS
Molecular Weight565.66 g/mol
Exact Mass565.12
IUPAC Name16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1cc2sc4ccccc4c2c2c4cc(-c5cccc6c5oc5ccccc56)ccc4n3c12
InChIInChI=1S/C38H19N3OS/c1-5-14-30-22(8-1)23-11-7-10-21(37(23)42-30)20-16-17-29-25(18-20)34-33-24-9-2-6-15-31(24)43-32(33)19-26-35-38(41(29)36(26)34)40-28-13-4-3-12-27(28)39-35/h1-19H
InChIKeyAPHGKEXPPSKODD-UHFFFAOYSA-N
XLogP10.71
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The IUPAC name of 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (CID 118616005) is 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.
What is the SMILES notation for 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The canonical SMILES for 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is c1ccc2nc3c(nc2c1)c1cc2sc4ccccc4c2c2c4cc(-c5cccc6c5oc5ccccc56)ccc4n3c12.
What is the InChIKey of 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The InChIKey is APHGKEXPPSKODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3OS/c1-5-14-30-22(8-1)23-11-7-10-21(37(23)42-30)20-16-17-29-25(18-20)34-33-24-9-2-6-15-31(24)43-32(33)19-26-35-38(41(29)36(26)34)40-28-13-4-3-12-27(28)39-35/h1-19H.
What are the key properties of 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene has a molecular weight of 565.66 g/mol, XLogP of 10.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-dibenzofuran-4-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 118616005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).