15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene

C22H10OS2 — CID 162700590

IUPAC15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene
SMILESc1ccc2c(c1)cc1sc3ccc4oc5cccc6sc2c1c3c4c56
InChIInChI=1S/C22H10OS2/c1-2-5-12-11(4-1)10-17-21-20-16(24-17)9-8-14-19(20)18-13(23-14)6-3-7-15(18)25-22(12)21/h1-10H
InChIKeyJMESXMNJMKNIAT-UHFFFAOYSA-N
MW354.45 g/mol
LogP7.76
Rot. Bonds

About 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene

15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene (PubChem CID 162700590) has the molecular formula C22H10OS2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene.

Molecular Properties

Compound Name15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene
PubChem CID162700590
Molecular FormulaC22H10OS2
Molecular Weight354.45 g/mol
Exact Mass354.02
IUPAC Name15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene
SMILESc1ccc2c(c1)cc1sc3ccc4oc5cccc6sc2c1c3c4c56
InChIInChI=1S/C22H10OS2/c1-2-5-12-11(4-1)10-17-21-20-16(24-17)9-8-14-19(20)18-13(23-14)6-3-7-15(18)25-22(12)21/h1-10H
InChIKeyJMESXMNJMKNIAT-UHFFFAOYSA-N
XLogP7.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene with MolForge

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Related Compounds

2-(3-phenylphenyl)-4-(4-phenylphenyl)-6-(10,15,25-trithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-1,3,5-triazine
CID 162700587
2-(15,25-dioxa-10-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaen-18-yl)-4,6-diphenyl-1,3,5-triazine
CID 162700564
2-dibenzofuran-1-yl-4-(10,15-dioxa-25-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-17-yl)-6-phenyl-1,3,5-triazine
CID 162700730
15-chloro-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 177271268
N-[4-(9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaen-16-yl)phenyl]-N-phenanthren-9-yldibenzofuran-2-amine
CID 146647683
2-(10,25-dioxa-15-thiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16,18,20-undecaen-18-yl)-4-naphtho[2,3-b][1]benzofuran-1-yl-6-phenyl-1,3,5-triazine
CID 162700666
12-[3-(4-phenylphenyl)phenyl]-14-oxa-9,25-dithiaoctacyclo[16.6.1.02,7.08,23.010,22.013,21.015,20.019,24]pentacosa-1(24),2,4,6,8(23),10(22),11,13(21),15(20),16,18-undecaene
CID 137455660
7-chloro-1-naphtho[1,2-b][1]benzothiol-7-yldibenzofuran
CID 174362886
N-dibenzothiophen-1-yl-N-[4-[3-(6-phenylnaphtho[1,2-b][1]benzothiol-8-yl)triphenylen-2-yl]phenyl]dibenzofuran-2-amine
CID 177294548
2-dibenzofuran-2-yl-4-phenyl-6-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24,26,28-tetradecaen-12-yl)-1,3,5-triazine
CID 163949718
2-dibenzofuran-2-yl-4-dibenzothiophen-1-yl-6-(4-phenanthren-9-ylphenyl)-1,3,5-triazine
CID 163612201
6-(10-naphtho[2,3-b][1]benzothiol-6-ylanthracen-9-yl)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5,7,9,11,13-heptaene
CID 162712281

Frequently Asked Questions

What is the IUPAC name of 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene?
The IUPAC name of 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene (CID 162700590) is 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene.
What is the SMILES notation for 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene?
The canonical SMILES for 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene is c1ccc2c(c1)cc1sc3ccc4oc5cccc6sc2c1c3c4c56.
What is the InChIKey of 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene?
The InChIKey is JMESXMNJMKNIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10OS2/c1-2-5-12-11(4-1)10-17-21-20-16(24-17)9-8-14-19(20)18-13(23-14)6-3-7-15(18)25-22(12)21/h1-10H.
What are the key properties of 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene?
15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene has a molecular weight of 354.45 g/mol, XLogP of 7.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-oxa-10,25-dithiaheptacyclo[18.4.1.02,7.09,24.011,23.014,22.016,21]pentacosa-1(24),2,4,6,8,11(23),12,14(22),16(21),17,19-undecaene is sourced from PubChem (CID 162700590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).