6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene

C22H14N2 — CID 121385973

IUPAC6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene
SMILESc1ccc2c(c1)c1cccc3c4cccn4c4ccccc4n2c13
InChIInChI=1S/C22H14N2/c1-2-10-19-15(7-1)16-8-5-9-17-18-13-6-14-23(18)20-11-3-4-12-21(20)24(19)22(16)17/h1-14H
InChIKeyGBXNVSQJIMYVIO-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.65
Rot. Bonds

About 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene

6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene (PubChem CID 121385973) has the molecular formula C22H14N2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene.

Molecular Properties

Compound Name6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene
PubChem CID121385973
Molecular FormulaC22H14N2
Molecular Weight306.37 g/mol
Exact Mass306.12
IUPAC Name6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene
SMILESc1ccc2c(c1)c1cccc3c4cccn4c4ccccc4n2c13
InChIInChI=1S/C22H14N2/c1-2-10-19-15(7-1)16-8-5-9-17-18-13-6-14-23(18)20-11-3-4-12-21(20)24(19)22(16)17/h1-14H
InChIKeyGBXNVSQJIMYVIO-UHFFFAOYSA-N
XLogP5.65
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene with MolForge

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Related Compounds

19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
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
4-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2,5,7,9,11(18),12,14,16-octaene
CID 163298313
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
8-(3,5-diphenylphenyl)-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314312
5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
8-[3,5-bis(4-phenylphenyl)phenyl]-8,15-diazahexacyclo[13.10.1.02,7.09,14.016,21.022,26]hexacosa-1(26),2,4,6,9,11,13,16,18,20,22,24-dodecaene
CID 145314267
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
32-oxa-20-azanonacyclo[18.10.1.19,12.02,19.04,17.05,10.011,16.021,26.027,31]dotriaconta-1(30),2(19),3,5(10),6,8,11(16),12,14,17,21,23,25,27(31),28-pentadecaene
CID 166096162

Frequently Asked Questions

What is the IUPAC name of 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene?
The IUPAC name of 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene (CID 121385973) is 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene.
What is the SMILES notation for 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene?
The canonical SMILES for 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene is c1ccc2c(c1)c1cccc3c4cccn4c4ccccc4n2c13.
What is the InChIKey of 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene?
The InChIKey is GBXNVSQJIMYVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2/c1-2-10-19-15(7-1)16-8-5-9-17-18-13-6-14-23(18)20-11-3-4-12-21(20)24(19)22(16)17/h1-14H.
What are the key properties of 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene?
6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene has a molecular weight of 306.37 g/mol, XLogP of 5.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-diazahexacyclo[11.10.1.02,6.07,12.014,19.020,24]tetracosa-1(23),2,4,7,9,11,14,16,18,20(24),21-undecaene is sourced from PubChem (CID 121385973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).