5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene

C46H46N2 — CID 72534249

IUPAC5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene
SMILESCN1CC2C3=C4C5C6C7=C8C9=C(C=CC%10%11CN(C)CC%10%12C=CC%10C%13CCC%14C(C2C1)C4C1C6C2C7=C(C9%11)C%12C%10C2C%13C%141)C1C=CC3C5C81
InChIInChI=1S/C46H46N2/c1-47-11-21-22(12-47)24-20-6-4-16-18-8-10-46-14-48(2)13-45(46)9-7-17-15-3-5-19-23(21)31-32(24)36-28(20)26(16)34-30(18)44(46)42-41-37-33(29(17)43(42)45)25(15)27(19)35(31)39(37)40(36)38(34)41/h3,5,7-10,15-16,18-22,24-28,30,32,34-36,38-40,43-44H,4,6,11-14H2,1-2H3
InChIKeyAKAHYNZZIRLESQ-UHFFFAOYSA-N
MW626.89 g/mol
LogP6.26
Rot. Bonds

About 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene

5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene (PubChem CID 72534249) has the molecular formula C46H46N2 and a molecular weight of 626.89 g/mol. Its IUPAC name is 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene.

Molecular Properties

Compound Name5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene
PubChem CID72534249
Molecular FormulaC46H46N2
Molecular Weight626.89 g/mol
Exact Mass626.37
IUPAC Name5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene
SMILESCN1CC2C3=C4C5C6C7=C8C9=C(C=CC%10%11CN(C)CC%10%12C=CC%10C%13CCC%14C(C2C1)C4C1C6C2C7=C(C9%11)C%12C%10C2C%13C%141)C1C=CC3C5C81
InChIInChI=1S/C46H46N2/c1-47-11-21-22(12-47)24-20-6-4-16-18-8-10-46-14-48(2)13-45(46)9-7-17-15-3-5-19-23(21)31-32(24)36-28(20)26(16)34-30(18)44(46)42-41-37-33(29(17)43(42)45)25(15)27(19)35(31)39(37)40(36)38(34)41/h3,5,7-10,15-16,18-22,24-28,30,32,34-36,38-40,43-44H,4,6,11-14H2,1-2H3
InChIKeyAKAHYNZZIRLESQ-UHFFFAOYSA-N
XLogP6.26
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.89
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene?
The IUPAC name of 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene (CID 72534249) is 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene.
What is the SMILES notation for 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene?
The canonical SMILES for 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene is CN1CC2C3=C4C5C6C7=C8C9=C(C=CC%10%11CN(C)CC%10%12C=CC%10C%13CCC%14C(C2C1)C4C1C6C2C7=C(C9%11)C%12C%10C2C%13C%141)C1C=CC3C5C81.
What is the InChIKey of 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene?
The InChIKey is AKAHYNZZIRLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2/c1-47-11-21-22(12-47)24-20-6-4-16-18-8-10-46-14-48(2)13-45(46)9-7-17-15-3-5-19-23(21)31-32(24)36-28(20)26(16)34-30(18)44(46)42-41-37-33(29(17)43(42)45)25(15)27(19)35(31)39(37)40(36)38(34)41/h3,5,7-10,15-16,18-22,24-28,30,32,34-36,38-40,43-44H,4,6,11-14H2,1-2H3.
What are the key properties of 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene?
5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene has a molecular weight of 626.89 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dimethyl-5,18-diazaoctadecacyclo[33.10.1.02,34.03,7.08,33.09,31.012,30.013,28.016,20.016,27.020,25.023,43.024,41.026,39.029,38.032,37.036,40.042,46]hexatetraconta-2(34),14,21,23,26(39),40,44-heptaene is sourced from PubChem (CID 72534249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).