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

C26H15NS — CID 126621727

IUPAC11-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
SMILESc1ccc2cc3c(cc2c1)[nH]c1cc2c(ccc4sc5ccccc5c42)cc13
InChIInChI=1S/C26H15NS/c1-2-6-16-13-22-20(11-15(16)5-1)21-12-17-9-10-25-26(19(17)14-23(21)27-22)18-7-3-4-8-24(18)28-25/h1-14,27H
InChIKeyYWRSHTZODQLDES-UHFFFAOYSA-N
MW373.48 g/mol
LogP8.00
Rot. Bonds

About 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

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 (PubChem CID 126621727) has the molecular formula C26H15NS and a molecular weight of 373.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID126621727
Molecular FormulaC26H15NS
Molecular Weight373.48 g/mol
Exact Mass373.09
IUPAC Name11-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
SMILESc1ccc2cc3c(cc2c1)[nH]c1cc2c(ccc4sc5ccccc5c42)cc13
InChIInChI=1S/C26H15NS/c1-2-6-16-13-22-20(11-15(16)5-1)21-12-17-9-10-25-26(19(17)14-23(21)27-22)18-7-3-4-8-24(18)28-25/h1-14,27H
InChIKeyYWRSHTZODQLDES-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 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 with MolForge

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Related Compounds

3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
18-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163943562
11-thiaheptacyclo[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 160770648
2-naphtho[3,2-b][1]benzothiol-11-yl-9H-carbazole
CID 146369031
N-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170037373
17-methyl-9-thiapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14(19),15,17,20-decaene
CID 89117299
anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
18-anthracen-9-yl-22-oxa-9-thiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130212682
18-(10-naphthalen-1-ylanthracen-9-yl)-9,22-dithiahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 163504489
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
3-naphthalen-2-yl-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 170037052
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-phenylnaphthalen-2-amine
CID 170037227

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2cc3c(cc2c1)[nH]c1cc2c(ccc4sc5ccccc5c42)cc13.
What is the InChIKey of 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?
The InChIKey is YWRSHTZODQLDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NS/c1-2-6-16-13-22-20(11-15(16)5-1)21-12-17-9-10-25-26(19(17)14-23(21)27-22)18-7-3-4-8-24(18)28-25/h1-14,27H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 126621727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).