22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C22H13NS — CID 134224749

IUPAC22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESc1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3[nH]c21
InChIInChI=1S/C22H13NS/c1-2-6-14-13(5-1)9-10-16-17-12-21-18(11-19(17)23-22(14)16)15-7-3-4-8-20(15)24-21/h1-12,23H
InChIKeyDLTPMNUZCLOGBP-UHFFFAOYSA-N
MW323.42 g/mol
LogP6.84
Rot. Bonds

About 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 134224749) has the molecular formula C22H13NS and a molecular weight of 323.42 g/mol. Its IUPAC name is 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
PubChem CID134224749
Molecular FormulaC22H13NS
Molecular Weight323.42 g/mol
Exact Mass323.08
IUPAC Name22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESc1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3[nH]c21
InChIInChI=1S/C22H13NS/c1-2-6-14-13(5-1)9-10-16-17-12-21-18(11-19(17)23-22(14)16)15-7-3-4-8-20(15)24-21/h1-12,23H
InChIKeyDLTPMNUZCLOGBP-UHFFFAOYSA-N
XLogP6.84
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.42
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene with MolForge

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Related Compounds

10-bromo-11H-[1]benzothiolo[3,2-b]carbazole
CID 142468905
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
6,18-bis([1]benzothiolo[3,2-b][1]benzothiol-2-yl)-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 144723697
8-(4-dibenzothiophen-2-ylphenyl)-7H-benzo[c]carbazole
CID 142567945
8-(5-dibenzothiophen-3-ylnaphthalen-1-yl)-7H-benzo[c]carbazole
CID 142569583
10-(3-dibenzothiophen-1-ylphenyl)-11H-benzo[a]carbazole
CID 142568734
10-dibenzothiophen-1-yl-11H-benzo[a]carbazole;molecular hydrogen
CID 142569776
3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,27.021,26]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25,28-tetradecaene
CID 175582575
7-(10-naphthalen-2-ylanthracen-9-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122415909
16-azahexacyclo[12.11.0.02,11.05,10.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,12,15(23),17,19,21,24-dodecaene
CID 86153881
6-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene;13-phenyl-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene;21-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene;3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;16-thia-12-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 163535088
11H-benzo[a]carbazole;5H-benzo[b]carbazole;7H-benzo[c]carbazole
CID 159182554

Frequently Asked Questions

What is the IUPAC name of 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The IUPAC name of 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 134224749) is 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.
What is the SMILES notation for 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The canonical SMILES for 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is c1ccc2c(c1)ccc1c3cc4sc5ccccc5c4cc3[nH]c21.
What is the InChIKey of 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The InChIKey is DLTPMNUZCLOGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13NS/c1-2-6-14-13(5-1)9-10-16-17-12-21-18(11-19(17)23-22(14)16)15-7-3-4-8-20(15)24-21/h1-12,23H.
What are the key properties of 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene has a molecular weight of 323.42 g/mol, XLogP of 6.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22-thia-12-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 134224749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).