13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene

C26H15NS — CID 130452515

IUPAC13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc2c1)sc1ccc2c([nH]c4ccc5ccccc5c42)c13
InChIInChI=1S/C26H15NS/c1-2-7-17-14-23-20(13-16(17)6-1)25-22(28-23)12-10-19-24-18-8-4-3-5-15(18)9-11-21(24)27-26(19)25/h1-14,27H
InChIKeyCXOURGHIDPNCOZ-UHFFFAOYSA-N
MW373.48 g/mol
LogP8.00
Rot. Bonds

About 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene

13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene (PubChem CID 130452515) has the molecular formula C26H15NS and a molecular weight of 373.48 g/mol. Its IUPAC name is 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
PubChem CID130452515
Molecular FormulaC26H15NS
Molecular Weight373.48 g/mol
Exact Mass373.09
IUPAC Name13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene
SMILESc1ccc2cc3c(cc2c1)sc1ccc2c([nH]c4ccc5ccccc5c42)c13
InChIInChI=1S/C26H15NS/c1-2-7-17-14-23-20(13-16(17)6-1)25-22(28-23)12-10-19-24-18-8-4-3-5-15(18)9-11-21(24)27-26(19)25/h1-14,27H
InChIKeyCXOURGHIDPNCOZ-UHFFFAOYSA-N
XLogP8.00
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.48
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene with MolForge

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Related Compounds

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CID 142570089
8-(5-dibenzothiophen-3-ylnaphthalen-1-yl)-7H-benzo[c]carbazole
CID 142569583
8-(4-dibenzothiophen-2-ylphenyl)-7H-benzo[c]carbazole
CID 142567945
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
3-azaheptacyclo[14.10.1.02,14.04,13.07,12.017,22.023,27]heptacosa-1,4(13),5,7,9,11,14,16(27),17,19,21,23,25-tridecaene
CID 118303819
11H-benzo[a]carbazole;5H-benzo[b]carbazole;7H-benzo[c]carbazole
CID 159182554
1-naphtho[2,1-b][1]benzothiol-9-yl-6-phenyl-9H-carbazole
CID 142570567
17,34,51-triazatridecacyclo[34.15.0.02,18.03,16.04,13.06,11.019,35.020,33.021,30.023,28.037,50.038,47.040,45]henpentaconta-1(36),2(18),3(16),4,6,8,10,12,14,19(35),20(33),21,23,25,27,29,31,37(50),38,40,42,44,46,48-tetracosaene
CID 58471808
13-azaheptacyclo[13.10.2.02,14.03,12.05,10.019,27.022,26]heptacosa-1(25),2(14),3,5,7,9,11,15,17,19(27),20,22(26),23-tridecaene
CID 122489101
8-chloro-7H-benzo[c]carbazole
CID 146616838
12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),9,14,16,18,20-octaene-5,7-dione
CID 154600864
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CID 144640313

Frequently Asked Questions

What is the IUPAC name of 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The IUPAC name of 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene (CID 130452515) is 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene is c1ccc2cc3c(cc2c1)sc1ccc2c([nH]c4ccc5ccccc5c42)c13.
What is the InChIKey of 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
The InChIKey is CXOURGHIDPNCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NS/c1-2-7-17-14-23-20(13-16(17)6-1)25-22(28-23)12-10-19-24-18-8-4-3-5-15(18)9-11-21(24)27-26(19)25/h1-14,27H.
What are the key properties of 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene?
13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene has a molecular weight of 373.48 g/mol, XLogP of 8.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.019,24]octacosa-1(17),2(14),3,5,7,9,11,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 130452515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).