9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride

C44H38Cl2N4O2 — CID 23622225

IUPAC9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)Nc1cccc3nc4ccccc4c(c13)CCCCCCc1c3ccccc3nc3cccc(c13)Nc1ccccc1OO2
InChIInChI=1S/C44H36N4O2.2ClH/c1-2-4-18-32-30-16-6-8-20-34(30)46-38-24-14-26-40(44(32)38)48-36-22-10-12-28-42(36)50-49-41-27-11-9-21-35(41)47-39-25-13-23-37-43(39)31(17-3-1)29-15-5-7-19-33(29)45-37;;/h5-16,19-28,47-48H,1-4,17-18H2;2*1H
InChIKeyOURNYFNIBIINIF-UHFFFAOYSA-N
MW725.72 g/mol
LogP12.45
Rot. Bonds

About 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride

9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride (PubChem CID 23622225) has the molecular formula C44H38Cl2N4O2 and a molecular weight of 725.72 g/mol. Its IUPAC name is 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride.

Molecular Properties

Compound Name9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride
PubChem CID23622225
Molecular FormulaC44H38Cl2N4O2
Molecular Weight725.72 g/mol
Exact Mass724.24
IUPAC Name9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride
SMILESCl.Cl.c1ccc2c(c1)Nc1cccc3nc4ccccc4c(c13)CCCCCCc1c3ccccc3nc3cccc(c13)Nc1ccccc1OO2
InChIInChI=1S/C44H36N4O2.2ClH/c1-2-4-18-32-30-16-6-8-20-34(30)46-38-24-14-26-40(44(32)38)48-36-22-10-12-28-42(36)50-49-41-27-11-9-21-35(41)47-39-25-13-23-37-43(39)31(17-3-1)29-15-5-7-19-33(29)45-37;;/h5-16,19-28,47-48H,1-4,17-18H2;2*1H
InChIKeyOURNYFNIBIINIF-UHFFFAOYSA-N
XLogP12.45
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.72
LogP ≤ 512.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride?
The IUPAC name of 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride (CID 23622225) is 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride.
What is the SMILES notation for 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride?
The canonical SMILES for 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride is Cl.Cl.c1ccc2c(c1)Nc1cccc3nc4ccccc4c(c13)CCCCCCc1c3ccccc3nc3cccc(c13)Nc1ccccc1OO2.
What is the InChIKey of 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride?
The InChIKey is OURNYFNIBIINIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O2.2ClH/c1-2-4-18-32-30-16-6-8-20-34(30)46-38-24-14-26-40(44(32)38)48-36-22-10-12-28-42(36)50-49-41-27-11-9-21-35(41)47-39-25-13-23-37-43(39)31(17-3-1)29-15-5-7-19-33(29)45-37;;/h5-16,19-28,47-48H,1-4,17-18H2;2*1H.
What are the key properties of 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride?
9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride has a molecular weight of 725.72 g/mol, XLogP of 12.45, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dioxa-2,17,23,44-tetrazanonacyclo[35.11.1.118,22.03,8.011,16.024,29.038,43.045,49.030,50]pentaconta-1(48),3,5,7,11,13,15,18,20,22,24,26,28,30(50),37(49),38,40,42,44,46-icosaene;dihydrochloride is sourced from PubChem (CID 23622225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).