19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene

C38H20N2 — CID 138507041

IUPAC19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
SMILESc1ccc2c(c1)c1cccc3c4c5ccc6c(ccc7c6c6cccc8c9ccccc9n7c86)c5ccc4n2c13
InChIInChI=1S/C38H20N2/c1-3-13-31-23(7-1)27-9-5-11-29-35-25-15-16-26-22(21(25)17-19-33(35)39(31)37(27)29)18-20-34-36(26)30-12-6-10-28-24-8-2-4-14-32(24)40(34)38(28)30/h1-20H
InChIKeyOKSDQMYCXMDHNK-UHFFFAOYSA-N
MW504.59 g/mol
LogP10.29
Rot. Bonds

About 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene

19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene (PubChem CID 138507041) has the molecular formula C38H20N2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene.

Molecular Properties

Compound Name19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
PubChem CID138507041
Molecular FormulaC38H20N2
Molecular Weight504.59 g/mol
Exact Mass504.16
IUPAC Name19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
SMILESc1ccc2c(c1)c1cccc3c4c5ccc6c(ccc7c6c6cccc8c9ccccc9n7c86)c5ccc4n2c13
InChIInChI=1S/C38H20N2/c1-3-13-31-23(7-1)27-9-5-11-29-35-25-15-16-26-22(21(25)17-19-33(35)39(31)37(27)29)18-20-34-36(26)30-12-6-10-28-24-8-2-4-14-32(24)40(34)38(28)30/h1-20H
InChIKeyOKSDQMYCXMDHNK-UHFFFAOYSA-N
XLogP10.29
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene?
The IUPAC name of 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene (CID 138507041) is 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene.
What is the SMILES notation for 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene?
The canonical SMILES for 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene is c1ccc2c(c1)c1cccc3c4c5ccc6c(ccc7c6c6cccc8c9ccccc9n7c86)c5ccc4n2c13.
What is the InChIKey of 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene?
The InChIKey is OKSDQMYCXMDHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2/c1-3-13-31-23(7-1)27-9-5-11-29-35-25-15-16-26-22(21(25)17-19-33(35)39(31)37(27)29)18-20-34-36(26)30-12-6-10-28-24-8-2-4-14-32(24)40(34)38(28)30/h1-20H.
What are the key properties of 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene?
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene has a molecular weight of 504.59 g/mol, XLogP of 10.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene is sourced from PubChem (CID 138507041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).