3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione

C21H18Cl2N4O4Sn — CID 16684888

IUPAC3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione
SMILESO=c1c2c(oc3ccccc13)N[Sn](Cl)(Cl)Nc1oc3ccccc3c(=O)c1NCCCN2
InChIInChI=1S/C21H20N4O4.2ClH.Sn/c22-20-16(18(26)12-6-1-3-8-14(12)28-20)24-10-5-11-25-17-19(27)13-7-2-4-9-15(13)29-21(17)23;;;/h1-4,6-9,24-25H,5,10-11H2,(H4,22,23,26,27);2*1H;/q;;;+4/p-4
InChIKeyZZZPUPSJIDSAOP-UHFFFAOYSA-J
MW580.02 g/mol
LogP4.56
Rot. Bonds

About 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione

3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione (PubChem CID 16684888) has the molecular formula C21H18Cl2N4O4Sn and a molecular weight of 580.02 g/mol. Its IUPAC name is 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione.

Molecular Properties

Compound Name3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione
PubChem CID16684888
Molecular FormulaC21H18Cl2N4O4Sn
Molecular Weight580.02 g/mol
Exact Mass579.97
IUPAC Name3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione
SMILESO=c1c2c(oc3ccccc13)N[Sn](Cl)(Cl)Nc1oc3ccccc3c(=O)c1NCCCN2
InChIInChI=1S/C21H20N4O4.2ClH.Sn/c22-20-16(18(26)12-6-1-3-8-14(12)28-20)24-10-5-11-25-17-19(27)13-7-2-4-9-15(13)29-21(17)23;;;/h1-4,6-9,24-25H,5,10-11H2,(H4,22,23,26,27);2*1H;/q;;;+4/p-4
InChIKeyZZZPUPSJIDSAOP-UHFFFAOYSA-J
XLogP4.56
TPSA108.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.02
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione?
The IUPAC name of 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione (CID 16684888) is 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione.
What is the SMILES notation for 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione?
The canonical SMILES for 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione is O=c1c2c(oc3ccccc13)N[Sn](Cl)(Cl)Nc1oc3ccccc3c(=O)c1NCCCN2.
What is the InChIKey of 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione?
The InChIKey is ZZZPUPSJIDSAOP-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H20N4O4.2ClH.Sn/c22-20-16(18(26)12-6-1-3-8-14(12)28-20)24-10-5-11-25-17-19(27)13-7-2-4-9-15(13)29-21(17)23;;;/h1-4,6-9,24-25H,5,10-11H2,(H4,22,23,26,27);2*1H;/q;;;+4/p-4.
What are the key properties of 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione?
3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione has a molecular weight of 580.02 g/mol, XLogP of 4.56, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-6,28-dioxa-2,4,15,19-tetraza-3-stannapentacyclo[18.8.0.05,14.07,12.022,27]octacosa-1(20),5(14),7,9,11,22,24,26-octaene-13,21-dione is sourced from PubChem (CID 16684888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).