6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

C20H12N2 — CID 129303441

IUPAC6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ncc1c3cccnc3c3ccccc3c21
InChIInChI=1S/C20H12N2/c1-2-7-14-13(6-1)19-16-8-3-4-10-18(16)22-12-17(19)15-9-5-11-21-20(14)15/h1-12H
InChIKeyPNMUJTOIMPABCC-UHFFFAOYSA-N
MW280.33 g/mol
LogP5.09
Rot. Bonds

About 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene

6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (PubChem CID 129303441) has the molecular formula C20H12N2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
PubChem CID129303441
Molecular FormulaC20H12N2
Molecular Weight280.33 g/mol
Exact Mass280.10
IUPAC Name6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
SMILESc1ccc2c(c1)ncc1c3cccnc3c3ccccc3c21
InChIInChI=1S/C20H12N2/c1-2-7-14-13(6-1)19-16-8-3-4-10-18(16)22-12-17(19)15-9-5-11-21-20(14)15/h1-12H
InChIKeyPNMUJTOIMPABCC-UHFFFAOYSA-N
XLogP5.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.33
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

13,23-diazahexacyclo[16.8.0.02,11.03,8.012,17.019,24]hexacosa-1,3,5,7,9,11,13,15,17,19(24),20,22,25-tridecaene
CID 175483832
quinoxalino[2,3-f][1,7]phenanthroline;quinoxalino[2,3-f][1,10]phenanthroline
CID 118008961
pyrido[2,3-c][1,5]naphthyridine
CID 44631737
[4-(9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaen-22-yl)phenyl]-diphenyl-sulfanylidene-λ5-phosphane
CID 129303468
4,6,8,15-tetrazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
CID 140949868
7,9-dibromothieno[3,4-c][1,5]naphthyridine
CID 819144
3,6,9,12,15-pentazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene
CID 122642394
22-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene;22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene;22-[4-(3,5-dipyridin-3-ylphenyl)phenyl]-6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene
CID 159757450
5,9,15,17,22-pentazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
CID 168875580
2-benzo[h][1,6]naphthyridin-4-ylethanol
CID 86253335
2,10,13,21-tetrazapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 12589043
4-oxa-8-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2,5,7(12),8,10,13,15-octaene
CID 58262111

Frequently Asked Questions

What is the IUPAC name of 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene (CID 129303441) is 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is c1ccc2c(c1)ncc1c3cccnc3c3ccccc3c21.
What is the InChIKey of 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
The InChIKey is PNMUJTOIMPABCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2/c1-2-7-14-13(6-1)19-16-8-3-4-10-18(16)22-12-17(19)15-9-5-11-21-20(14)15/h1-12H.
What are the key properties of 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene?
6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene has a molecular weight of 280.33 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 129303441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).