2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene

C50H54Cl2N4O2 — CID 136699071

IUPAC2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene
SMILESCCCCCCCCCCc1cccc2nc3cc4oc5c(Cl)c6c(c(Cl)c5nc4cc3c12)Oc1cc2c(cc1N6)c1ccccc1n2CCCCCCCCCC
InChIInChI=1S/C50H54Cl2N4O2/c1-3-5-7-9-11-13-15-17-22-32-23-21-25-36-44(32)35-29-39-42(30-37(35)53-36)57-49-45(51)48-50(46(52)47(49)55-39)58-43-31-41-34(28-38(43)54-48)33-24-18-19-26-40(33)56(41)27-20-16-14-12-10-8-6-4-2/h18-19,21,23-26,28-31,54H,3-17,20,22,27H2,1-2H3
InChIKeyBKVUDANEYOLENK-UHFFFAOYSA-N
MW813.91 g/mol
LogP16.77
Rot. Bonds18

About 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene

2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene (PubChem CID 136699071) has the molecular formula C50H54Cl2N4O2 and a molecular weight of 813.91 g/mol. Its IUPAC name is 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene.

Molecular Properties

Compound Name2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene
PubChem CID136699071
Molecular FormulaC50H54Cl2N4O2
Molecular Weight813.91 g/mol
Exact Mass812.36
IUPAC Name2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene
SMILESCCCCCCCCCCc1cccc2nc3cc4oc5c(Cl)c6c(c(Cl)c5nc4cc3c12)Oc1cc2c(cc1N6)c1ccccc1n2CCCCCCCCCC
InChIInChI=1S/C50H54Cl2N4O2/c1-3-5-7-9-11-13-15-17-22-32-23-21-25-36-44(32)35-29-39-42(30-37(35)53-36)57-49-45(51)48-50(46(52)47(49)55-39)58-43-31-41-34(28-38(43)54-48)33-24-18-19-26-40(33)56(41)27-20-16-14-12-10-8-6-4-2/h18-19,21,23-26,28-31,54H,3-17,20,22,27H2,1-2H3
InChIKeyBKVUDANEYOLENK-UHFFFAOYSA-N
XLogP16.77
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.91
LogP ≤ 516.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene?
The IUPAC name of 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene (CID 136699071) is 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene.
What is the SMILES notation for 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene?
The canonical SMILES for 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene is CCCCCCCCCCc1cccc2nc3cc4oc5c(Cl)c6c(c(Cl)c5nc4cc3c12)Oc1cc2c(cc1N6)c1ccccc1n2CCCCCCCCCC.
What is the InChIKey of 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene?
The InChIKey is BKVUDANEYOLENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54Cl2N4O2/c1-3-5-7-9-11-13-15-17-22-32-23-21-25-36-44(32)35-29-39-42(30-37(35)53-36)57-49-45(51)48-50(46(52)47(49)55-39)58-43-31-41-34(28-38(43)54-48)33-24-18-19-26-40(33)56(41)27-20-16-14-12-10-8-6-4-2/h18-19,21,23-26,28-31,54H,3-17,20,22,27H2,1-2H3.
What are the key properties of 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene?
2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene has a molecular weight of 813.91 g/mol, XLogP of 16.77, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,20-dichloro-9,32-didecyl-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(19),4,6,8,10,12,14,16,20,23(35),24,26,28,30,33-hexadecaene is sourced from PubChem (CID 136699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).