16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

C39H20N2S2 — CID 118616199

IUPAC16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(cc2c1)c1cc2c4ccccc4sc2c2c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n3c12
InChIInChI=1S/C39H20N2S2/c1-4-10-31-23(7-1)18-29-27-20-28-25-9-3-6-12-34(25)43-38(28)36-30-17-21(14-16-32(30)41(37(27)36)39(29)40-31)22-13-15-26-24-8-2-5-11-33(24)42-35(26)19-22/h1-20H
InChIKeyUACNNXJSKKYGHH-UHFFFAOYSA-N
MW580.74 g/mol
LogP11.79
Rot. Bonds1

About 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (PubChem CID 118616199) has the molecular formula C39H20N2S2 and a molecular weight of 580.74 g/mol. Its IUPAC name is 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
PubChem CID118616199
Molecular FormulaC39H20N2S2
Molecular Weight580.74 g/mol
Exact Mass580.11
IUPAC Name16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(cc2c1)c1cc2c4ccccc4sc2c2c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n3c12
InChIInChI=1S/C39H20N2S2/c1-4-10-31-23(7-1)18-29-27-20-28-25-9-3-6-12-34(25)43-38(28)36-30-17-21(14-16-32(30)41(37(27)36)39(29)40-31)22-13-15-26-24-8-2-5-11-33(24)42-35(26)19-22/h1-20H
InChIKeyUACNNXJSKKYGHH-UHFFFAOYSA-N
XLogP11.79
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.74
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene with MolForge

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Related Compounds

15-phenyl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616023
16-naphthalen-1-yl-27-thia-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 129092559
16-(9-phenylcarbazol-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),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
CID 118616201
24-dibenzothiophen-2-yl-3-thia-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22(27),23,25,28-tetradecaene;16-phenyl-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 157103134
24-dibenzothiophen-3-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),2,4,6,8,10,13,15,17,19(30),20(28),21(26),22,24-tetradecaene
CID 129092554
15-dibenzothiophen-2-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene;15-dibenzothiophen-3-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene;15-dibenzothiophen-4-yl-3-oxa-19,21,28-triazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 160723631
9,31-bis[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289674
16-phenyl-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 129092566
9,31-bis(2,4-diphenylphenyl)-14,36-dithia-5,27-diazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6(11),7,9,12,15,17,19,21,23(46),25,28(33),29,31,34,37,39,41,43-henicosaene
CID 169289558
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
15-dibenzofuran-3-yl-3-oxa-19,21-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 118615689
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

Frequently Asked Questions

What is the IUPAC name of 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The IUPAC name of 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (CID 118616199) is 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.
What is the SMILES notation for 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The canonical SMILES for 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is c1ccc2nc3c(cc2c1)c1cc2c4ccccc4sc2c2c4cc(-c5ccc6c(c5)sc5ccccc56)ccc4n3c12.
What is the InChIKey of 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The InChIKey is UACNNXJSKKYGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H20N2S2/c1-4-10-31-23(7-1)18-29-27-20-28-25-9-3-6-12-34(25)43-38(28)36-30-17-21(14-16-32(30)41(37(27)36)39(29)40-31)22-13-15-26-24-8-2-5-11-33(24)42-35(26)19-22/h1-20H.
What are the key properties of 16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
16-dibenzothiophen-3-yl-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene has a molecular weight of 580.74 g/mol, XLogP of 11.79, 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-21-thia-10,12-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 118616199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).