16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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

C39H20N2OS — CID 129092468

IUPAC16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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(cc2c1)c1cc2oc4ccccc4c2c2c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n3c12
InChIInChI=1S/C39H20N2OS/c1-4-10-30-23(7-1)18-28-27-20-33-36(26-9-2-5-11-32(26)42-33)37-29-17-21(14-16-31(29)41(38(27)37)39(28)40-30)22-13-15-25-24-8-3-6-12-34(24)43-35(25)19-22/h1-20H
InChIKeyYCZDXYDQZUMZRS-UHFFFAOYSA-N
MW564.67 g/mol
LogP11.32
Rot. Bonds1

About 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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 129092468) has the molecular formula C39H20N2OS and a molecular weight of 564.67 g/mol. Its IUPAC name is 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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 CID129092468
Molecular FormulaC39H20N2OS
Molecular Weight564.67 g/mol
Exact Mass564.13
IUPAC Name16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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(cc2c1)c1cc2oc4ccccc4c2c2c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n3c12
InChIInChI=1S/C39H20N2OS/c1-4-10-30-23(7-1)18-28-27-20-33-36(26-9-2-5-11-32(26)42-33)37-29-17-21(14-16-31(29)41(38(27)37)39(28)40-30)22-13-15-25-24-8-3-6-12-34(24)43-35(25)19-22/h1-20H
InChIKeyYCZDXYDQZUMZRS-UHFFFAOYSA-N
XLogP11.32
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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 129092468) is 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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(cc2c1)c1cc2oc4ccccc4c2c2c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n3c12.
What is the InChIKey of 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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 YCZDXYDQZUMZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N2OS/c1-4-10-30-23(7-1)18-28-27-20-33-36(26-9-2-5-11-32(26)42-33)37-29-17-21(14-16-31(29)41(38(27)37)39(28)40-30)22-13-15-25-24-8-3-6-12-34(24)43-35(25)19-22/h1-20H.
What are the key properties of 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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 564.67 g/mol, XLogP of 11.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-dibenzothiophen-3-yl-27-oxa-10,12-diazaoctacyclo[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 129092468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).