2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene

C22H26N2O4S2 — CID 102278311

IUPAC2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene
SMILESc1cnc2c(c1)c1c(c3cccnc32)OCCSCCOCCOCCSCCO1
InChIInChI=1S/C22H26N2O4S2/c1-3-17-19(23-5-1)20-18(4-2-6-24-20)22-21(17)27-11-15-29-13-9-25-7-8-26-10-14-30-16-12-28-22/h1-6H,7-16H2
InChIKeySBHGRZKTGBPWLQ-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.05
Rot. Bonds

About 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene

2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene (PubChem CID 102278311) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene.

Molecular Properties

Compound Name2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene
PubChem CID102278311
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene
SMILESc1cnc2c(c1)c1c(c3cccnc32)OCCSCCOCCOCCSCCO1
InChIInChI=1S/C22H26N2O4S2/c1-3-17-19(23-5-1)20-18(4-2-6-24-20)22-21(17)27-11-15-29-13-9-25-7-8-26-10-14-30-16-12-28-22/h1-6H,7-16H2
InChIKeySBHGRZKTGBPWLQ-UHFFFAOYSA-N
XLogP4.05
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15,18,21,24-tetraoxa-6,9-diazatetracyclo[12.10.0.02,7.08,13]tetracosa-1(14),2(7),3,5,8(13),9,11-heptaene
CID 101089451
2,3-dihydro-[1,4]dioxino[2,3-f][1,10]phenanthroline
CID 101089450
3,6,9,12,15,29,41-heptaoxa-32,35,38-trithiaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
CID 102421971
1,4,7,10-tetraoxa-13-thiacyclopentadecane
CID 12661564
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 122642394
7,10-dipyridin-2-yl-1-oxa-4,13-dithia-7,10-diazacyclopentadecane
CID 15321740
1,4-oxathiane
CID 157277006
[1,2,5]thiadiazolo[3,4-f][1,10]phenanthroline
CID 56941578
1,4-dioxane;2-methylpyridine
CID 158048361
Borane 1,4-thioxane
CID 11137144
6,9,16,19,30,33,40,43-octaoxa-12,13,36,37-tetrathiapentacyclo[42.4.0.05,48.020,25.024,29]octatetraconta-1(48),2,4,20,22,24,26,28,44,46-decaene
CID 102400601
azanide;2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene;ruthenium
CID 164779457

Frequently Asked Questions

What is the IUPAC name of 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene?
The IUPAC name of 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene (CID 102278311) is 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene.
What is the SMILES notation for 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene?
The canonical SMILES for 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene is c1cnc2c(c1)c1c(c3cccnc32)OCCSCCOCCOCCSCCO1.
What is the InChIKey of 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene?
The InChIKey is SBHGRZKTGBPWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-3-17-19(23-5-1)20-18(4-2-6-24-20)22-21(17)27-11-15-29-13-9-25-7-8-26-10-14-30-16-12-28-22/h1-6H,7-16H2.
What are the key properties of 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene?
2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene has a molecular weight of 446.59 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,11,17-tetraoxa-5,14-dithia-23,26-diazatetracyclo[16.12.0.019,24.025,30]triaconta-1(18),19(24),20,22,25(30),26,28-heptaene is sourced from PubChem (CID 102278311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).