1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene

C22H12N4 — CID 153304615

IUPAC1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene
SMILESc1cc2c3c(c1)-c1nccnc1-c1cccc4c5cccc(c5n-3c14)N2
InChIInChI=1S/C22H12N4/c1-4-12-13-5-2-8-16-21(13)26-20(12)14(6-1)18-19(24-11-10-23-18)15-7-3-9-17(25-16)22(15)26/h1-11,25H
InChIKeyQSJAFKJEHSZZFE-UHFFFAOYSA-N
MW332.37 g/mol
LogP5.28
Rot. Bonds

About 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene

1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene (PubChem CID 153304615) has the molecular formula C22H12N4 and a molecular weight of 332.37 g/mol. Its IUPAC name is 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene.

Molecular Properties

Compound Name1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene
PubChem CID153304615
Molecular FormulaC22H12N4
Molecular Weight332.37 g/mol
Exact Mass332.11
IUPAC Name1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene
SMILESc1cc2c3c(c1)-c1nccnc1-c1cccc4c5cccc(c5n-3c14)N2
InChIInChI=1S/C22H12N4/c1-4-12-13-5-2-8-16-21(13)26-20(12)14(6-1)18-19(24-11-10-23-18)15-7-3-9-17(25-16)22(15)26/h1-11,25H
InChIKeyQSJAFKJEHSZZFE-UHFFFAOYSA-N
XLogP5.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene with MolForge

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Related Compounds

12-nitro-3,6,14-triazahexacyclo[12.10.1.02,7.08,13.015,20.021,25]pentacosa-1(24),2,4,6,8(13),9,11,15,17,19,21(25),22-dodecaene
CID 153304614
12-(2,6-dipyridin-2-ylphenyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 145009975
1-(4-fluorophenyl)-9-pyridin-2-ylcarbazole
CID 71524443
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]
CID 138579860
23,23-dimethyl-3-pyridin-2-yl-3-azahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17,19,21-undecaene
CID 118545787
18,18-dimethyl-9-pyrazin-2-yl-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464173
2-(5-pyrimidin-2-ylnaphthalen-1-yl)pyrimidine
CID 169050093
5,5,21,21-tetramethyl-3,19-dipyridin-2-yl-1,17-diazanonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11,13,15,18,22,24,26(33),27,29,31-pentadecaene
CID 126682600
4-(10-phenylphenazin-5-yl)-11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
CID 145413869
23-(11,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaen-4-yl)-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 130259612
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
1,8,14-triazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 122432894

Frequently Asked Questions

What is the IUPAC name of 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene?
The IUPAC name of 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene (CID 153304615) is 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene.
What is the SMILES notation for 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene?
The canonical SMILES for 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene is c1cc2c3c(c1)-c1nccnc1-c1cccc4c5cccc(c5n-3c14)N2.
What is the InChIKey of 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene?
The InChIKey is QSJAFKJEHSZZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N4/c1-4-12-13-5-2-8-16-21(13)26-20(12)14(6-1)18-19(24-11-10-23-18)15-7-3-9-17(25-16)22(15)26/h1-11,25H.
What are the key properties of 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene?
1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene has a molecular weight of 332.37 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,12,19-tetrazaheptacyclo[12.11.1.02,7.03,24.08,13.018,26.020,25]hexacosa-2,4,6,8,10,12,14(26),15,17,20,22,24-dodecaene is sourced from PubChem (CID 153304615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).