10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene

C20H26N2O4S2 — CID 101460140

IUPAC10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene
SMILESc1cc2nc(c1)-c1cccc(n1)SCCOCCOCCOCCOCCS2
InChIInChI=1S/C20H26N2O4S2/c1-3-17-18-4-2-6-20(22-18)28-16-14-26-12-10-24-8-7-23-9-11-25-13-15-27-19(5-1)21-17/h1-6H,7-16H2
InChIKeyIFVDLWAZKHKMSB-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.41
Rot. Bonds

About 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene

10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene (PubChem CID 101460140) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene.

Molecular Properties

Compound Name10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene
PubChem CID101460140
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene
SMILESc1cc2nc(c1)-c1cccc(n1)SCCOCCOCCOCCOCCS2
InChIInChI=1S/C20H26N2O4S2/c1-3-17-18-4-2-6-20(22-18)28-16-14-26-12-10-24-8-7-23-9-11-25-13-15-27-19(5-1)21-17/h1-6H,7-16H2
InChIKeyIFVDLWAZKHKMSB-UHFFFAOYSA-N
XLogP3.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene?
The IUPAC name of 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene (CID 101460140) is 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene.
What is the SMILES notation for 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene?
The canonical SMILES for 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene is c1cc2nc(c1)-c1cccc(n1)SCCOCCOCCOCCOCCS2.
What is the InChIKey of 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene?
The InChIKey is IFVDLWAZKHKMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-3-17-18-4-2-6-20(22-18)28-16-14-26-12-10-24-8-7-23-9-11-25-13-15-27-19(5-1)21-17/h1-6H,7-16H2.
What are the key properties of 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene?
10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene has a molecular weight of 422.57 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13,16,19-tetraoxa-7,22-dithia-27,28-diazatricyclo[21.3.1.12,6]octacosa-1(27),2(28),3,5,23,25-hexaene is sourced from PubChem (CID 101460140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).