(1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

C20H12N4 — CID 140920405

IUPAC(1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1cnc2/c(c1)=c1/nccc/c1=c1\nccc\c1=c1/nccc/c1=2
InChIInChI=1S/C20H12N4/c1-5-13-17(21-9-1)14-6-2-11-23-19(14)16-8-4-12-24-20(16)15-7-3-10-22-18(13)15/h1-12H/b17-14+,18-13+,19-16+,20-15+
InChIKeyWNXCJAFFACUKFO-XVTJTWFVSA-N
MW308.34 g/mol
LogP2.73
Rot. Bonds

About (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene

(1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (PubChem CID 140920405) has the molecular formula C20H12N4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.

Molecular Properties

Compound Name(1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
PubChem CID140920405
Molecular FormulaC20H12N4
Molecular Weight308.34 g/mol
Exact Mass308.11
IUPAC Name(1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
SMILESc1cnc2/c(c1)=c1/nccc/c1=c1\nccc\c1=c1/nccc/c1=2
InChIInChI=1S/C20H12N4/c1-5-13-17(21-9-1)14-6-2-11-23-19(14)16-8-4-12-24-20(16)15-7-3-10-22-18(13)15/h1-12H/b17-14+,18-13+,19-16+,20-15+
InChIKeyWNXCJAFFACUKFO-XVTJTWFVSA-N
XLogP2.73
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene with MolForge

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Related Compounds

(1Z,11Z,13Z,15Z)-3,5,22,24-tetrazapentacyclo[14.8.0.02,11.04,9.018,23]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 134980792
copper bis(8H-quinolin-8-ide)
CID 13602417
6-(6H-1,10-phenanthrolin-6-id-5-yl)-5H-1,10-phenanthrolin-5-ide;yttrium
CID 58813795
iridium(3+);tris(8H-quinolin-8-ide)
CID 60068969
magnesium bis(8H-quinolin-8-ide)
CID 87786174
calcium bis(5-chloro-8H-quinolin-8-ide)
CID 87786487
(1E,7Z,13Z,19Z)-3-azapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 89556719
3,8-Dihydro-1,10-phenanthroline
CID 91357412
8,9-Dihydroquinolino[6,7-g]quinoline
CID 130290775
8,9-Dihydronaphtho[2,3-g]quinoline
CID 130290942
6,17-Diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),2,4,6,8,10,12,14,16,20-decaene
CID 130291389
(1Z,7Z,13Z,19Z)-23-azahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25,27-tetradecaene
CID 134428580

Frequently Asked Questions

What is the IUPAC name of (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The IUPAC name of (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene (CID 140920405) is (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene.
What is the SMILES notation for (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The canonical SMILES for (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is c1cnc2/c(c1)=c1/nccc/c1=c1\nccc\c1=c1/nccc/c1=2.
What is the InChIKey of (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
The InChIKey is WNXCJAFFACUKFO-XVTJTWFVSA-N. The full InChI is InChI=1S/C20H12N4/c1-5-13-17(21-9-1)14-6-2-11-23-19(14)16-8-4-12-24-20(16)15-7-3-10-22-18(13)15/h1-12H/b17-14+,18-13+,19-16+,20-15+.
What are the key properties of (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene?
(1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene has a molecular weight of 308.34 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,7E,13E,19E)-3,9,15,21-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene is sourced from PubChem (CID 140920405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).