tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride

C50H22Cl2O2 — CID 101400454

IUPACtridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7cc(C(=O)Cl)ccc7c2c2c1c3c4c5c62
InChIInChI=1S/C50H22Cl2O2/c51-49(53)23-17-19-33-35(21-23)41-31-15-7-5-13-29(31)38-27-11-3-1-9-25(27)37-26-10-2-4-12-28(26)39-30-14-6-8-16-32(30)42-36-22-24(50(52)54)18-20-34(36)40(33)46-47(41)44(38)43(37)45(39)48(42)46/h1-22H
InChIKeyLGNRFODXGKMUAM-UHFFFAOYSA-N
MW725.63 g/mol
LogP14.60
Rot. Bonds2

About tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride

tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride (PubChem CID 101400454) has the molecular formula C50H22Cl2O2 and a molecular weight of 725.63 g/mol. Its IUPAC name is tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride.

Molecular Properties

Compound Nametridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride
PubChem CID101400454
Molecular FormulaC50H22Cl2O2
Molecular Weight725.63 g/mol
Exact Mass724.10
IUPAC Nametridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7cc(C(=O)Cl)ccc7c2c2c1c3c4c5c62
InChIInChI=1S/C50H22Cl2O2/c51-49(53)23-17-19-33-35(21-23)41-31-15-7-5-13-29(31)38-27-11-3-1-9-25(27)37-26-10-2-4-12-28(26)39-30-14-6-8-16-32(30)42-36-22-24(50(52)54)18-20-34(36)40(33)46-47(41)44(38)43(37)45(39)48(42)46/h1-22H
InChIKeyLGNRFODXGKMUAM-UHFFFAOYSA-N
XLogP14.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.63
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride?
The IUPAC name of tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride (CID 101400454) is tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride.
What is the SMILES notation for tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride?
The canonical SMILES for tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride is O=C(Cl)c1ccc2c(c1)c1c3ccccc3c3c4ccccc4c4c5ccccc5c5c6ccccc6c6c7cc(C(=O)Cl)ccc7c2c2c1c3c4c5c62.
What is the InChIKey of tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride?
The InChIKey is LGNRFODXGKMUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H22Cl2O2/c51-49(53)23-17-19-33-35(21-23)41-31-15-7-5-13-29(31)38-27-11-3-1-9-25(27)37-26-10-2-4-12-28(26)39-30-14-6-8-16-32(30)42-36-22-24(50(52)54)18-20-34(36)40(33)46-47(41)44(38)43(37)45(39)48(42)46/h1-22H.
What are the key properties of tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride?
tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride has a molecular weight of 725.63 g/mol, XLogP of 14.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2(7),3,5,8(41),9(14),10,12,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene-4,12-dicarbonyl chloride is sourced from PubChem (CID 101400454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).