2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

C56H41Cl2N6O2+ — CID 123520490

About 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene

2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (PubChem CID 123520490) has the molecular formula C56H41Cl2N6O2+ and a molecular weight of 900.89 g/mol. Its IUPAC name is 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.

Molecular Properties

• Compound Name: 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
• PubChem CID: 123520490
• Molecular Formula: C56H41Cl2N6O2+
• Molecular Weight: 900.89 g/mol
• Exact Mass: 899.27
• IUPAC Name: 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene
• SMILES: CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CCc1ccc(-[n+]2c3cc(C)c(C)cc3nc3cc(C)c(C)cc32)cc1
• InChI: InChI=1S/C56H41Cl2N6O2/c1-6-62-43-13-9-7-11-35(43)37-25-41-49(27-45(37)62)65-55-51(57)54-56(52(58)53(55)60-41)66-50-28-46-38(26-42(50)61-54)36-12-8-10-14-44(36)63(46)20-19-33-15-17-34(18-16-33)64-47-23-31(4)29(2)21-39(47)59-40-22-30(3)32(5)24-48(40)64/h7-18,21-28H,6,19-20H2,1-5H3/q+1
• InChIKey: QSBOUMRCFUOACX-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 69.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.89
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?

The IUPAC name of 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene (CID 123520490) is 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene.

What is the SMILES notation for 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?

The canonical SMILES for 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is CCn1c2ccccc2c2cc3c(cc21)Oc1c(Cl)c2c(c(Cl)c1=N3)Oc1cc3c(cc1N=2)c1ccccc1n3CCc1ccc(-[n+]2c3cc(C)c(C)cc3nc3cc(C)c(C)cc32)cc1.

What is the InChIKey of 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?

The InChIKey is QSBOUMRCFUOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41Cl2N6O2/c1-6-62-43-13-9-7-11-35(43)37-25-41-49(27-45(37)62)65-55-51(57)54-56(52(58)53(55)60-41)66-50-28-46-38(26-42(50)61-54)36-12-8-10-14-44(36)63(46)20-19-33-15-17-34(18-16-33)64-47-23-31(4)29(2)21-39(47)59-40-22-30(3)32(5)24-48(40)64/h7-18,21-28H,6,19-20H2,1-5H3/q+1.

What are the key properties of 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene?

2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene has a molecular weight of 900.89 g/mol, XLogP of 13.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,20-dichloro-14-ethyl-32-[2-[4-(2,3,7,8-tetramethylphenazin-5-ium-5-yl)phenyl]ethyl]-18,36-dioxa-4,14,22,32-tetrazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5(17),6,8,10,12,15,19,21,23(35),24,26,28,30,33-hexadecaene is sourced from PubChem (CID 123520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).