6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene

C30H17NS2 — CID 167065684

IUPAC6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene
SMILESC1=c2c(c3cccc4c5c6c(ccc5n2c34)sc2ccccc26)=C2c3ccccc3SC2C1
InChIInChI=1S/C30H17NS2/c1-3-10-22-16(6-1)28-24(32-22)14-12-20-26(28)18-8-5-9-19-27-21(31(20)30(18)19)13-15-25-29(27)17-7-2-4-11-23(17)33-25/h1-14,25H,15H2
InChIKeyFTWBYXPSSLWLFV-UHFFFAOYSA-N
MW455.61 g/mol
LogP6.91
Rot. Bonds

About 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene

6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene (PubChem CID 167065684) has the molecular formula C30H17NS2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene.

Molecular Properties

Compound Name6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene
PubChem CID167065684
Molecular FormulaC30H17NS2
Molecular Weight455.61 g/mol
Exact Mass455.08
IUPAC Name6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene
SMILESC1=c2c(c3cccc4c5c6c(ccc5n2c34)sc2ccccc26)=C2c3ccccc3SC2C1
InChIInChI=1S/C30H17NS2/c1-3-10-22-16(6-1)28-24(32-22)14-12-20-26(28)18-8-5-9-19-27-21(31(20)30(18)19)13-15-25-29(27)17-7-2-4-11-23(17)33-25/h1-14,25H,15H2
InChIKeyFTWBYXPSSLWLFV-UHFFFAOYSA-N
XLogP6.91
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene with MolForge

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Related Compounds

21,43-diphenyl-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289754
21,43-bis(3,5-ditert-butylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289656
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
22,44-bis(2-phenylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
CID 169289601
10-phenyl-28-thia-1,10-diazanonacyclo[17.13.1.02,14.03,11.04,9.015,33.020,32.021,29.022,27]tritriaconta-2(14),3(11),4,6,8,12,15(33),16,18,20(32),21(29),22,24,26,30-pentadecaene
CID 171084621
5,10,32,37-tetrazaheptadecacyclo[30.22.1.15,24.110,17.137,44.02,31.04,29.06,23.09,22.011,16.033,50.036,49.038,43.051,55.021,58.028,57.048,56]octapentaconta-1(55),2,4(29),6(23),7,9(22),13,15,17,19,21(58),24,26,28(57),30,35,38,40,42,44(56),45,47,49,51,53-pentacosaene
CID 146666035
22,44-bis(3,5-ditert-butylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
CID 169289766
20-naphthalen-2-yl-10-thia-15-azahexacyclo[13.6.1.02,14.03,11.04,9.018,22]docosa-1(22),2(14),3(11),4,6,8,12,16,18,20-decaene-16,17-diamine
CID 144984730
9-chloro-27-thia-1,13-diazanonacyclo[16.13.1.12,6.07,12.014,32.019,31.020,28.021,26.013,33]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(32),19(31),20(28),21,23,25,29-pentadecaene
CID 166694198
22,44-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,9(17),11,13,15,19(46),20,22,25,28(40),29,31(39),33,35,37,41(45),42-henicosaene
CID 169289546
19-(4-methyl-2-pyridinyl)-10-thia-15-azaheptacyclo[13.10.1.02,14.03,11.04,9.016,21.022,26]hexacosa-1(25),2(14),3(11),4,6,8,12,16(21),17,19,22(26),23-dodecaene
CID 164803136
1-phenyldibenzothiophene;hydrobromide
CID 174679709

Frequently Asked Questions

What is the IUPAC name of 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene?
The IUPAC name of 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene (CID 167065684) is 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene.
What is the SMILES notation for 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene?
The canonical SMILES for 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene is C1=c2c(c3cccc4c5c6c(ccc5n2c34)sc2ccccc26)=C2c3ccccc3SC2C1.
What is the InChIKey of 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene?
The InChIKey is FTWBYXPSSLWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17NS2/c1-3-10-22-16(6-1)28-24(32-22)14-12-20-26(28)18-8-5-9-19-27-21(31(20)30(18)19)13-15-25-29(27)17-7-2-4-11-23(17)33-25/h1-14,25H,15H2.
What are the key properties of 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene?
6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene has a molecular weight of 455.61 g/mol, XLogP of 6.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,28-dithia-1-azanonacyclo[17.13.1.02,14.05,13.07,12.015,33.020,32.021,29.022,27]tritriaconta-2(14),3,5(13),7,9,11,15(33),16,18,20,22,24,26,31-tetradecaene is sourced from PubChem (CID 167065684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).