2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene

C25H14N2 — CID 176764988

IUPAC2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
SMILESc1ccc2c(c1)cc1c3cccc4c5ccccc5n(c5ccnc2c15)c34
InChIInChI=1S/C25H14N2/c1-2-7-16-15(6-1)14-20-19-10-5-9-18-17-8-3-4-11-21(17)27(25(18)19)22-12-13-26-24(16)23(20)22/h1-14H
InChIKeyQVZAYFOLZSXXCI-UHFFFAOYSA-N
MW342.40 g/mol
LogP6.54
Rot. Bonds

About 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene

2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene (PubChem CID 176764988) has the molecular formula C25H14N2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene.

Molecular Properties

Compound Name2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
PubChem CID176764988
Molecular FormulaC25H14N2
Molecular Weight342.40 g/mol
Exact Mass342.12
IUPAC Name2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene
SMILESc1ccc2c(c1)cc1c3cccc4c5ccccc5n(c5ccnc2c15)c34
InChIInChI=1S/C25H14N2/c1-2-7-16-15(6-1)14-20-19-10-5-9-18-17-8-3-4-11-21(17)27(25(18)19)22-12-13-26-24(16)23(20)22/h1-14H
InChIKeyQVZAYFOLZSXXCI-UHFFFAOYSA-N
XLogP6.54
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.40
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene with MolForge

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Related Compounds

19-chloro-1,14-diazahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17,19,21(23)-undecaene
CID 170684922
14,20-diazaoctacyclo[18.10.1.02,19.03,16.04,9.010,15.021,26.027,31]hentriaconta-1(30),2(19),3(16),4,6,8,10(15),11,13,17,21,23,25,27(31),28-pentadecaene
CID 177294239
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
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
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
1,5-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.022,27.028,39.029,38.031,36.016,40]tetraconta-2(19),3,6,8,10,12(40),13,15,17,20,22,24,26,28(39),29,31,33,35,37-nonadecaene
CID 162480295
1,4,18,21,30,33-hexazatridecacyclo[34.10.1.14,11.02,35.03,16.05,10.017,34.019,32.020,25.026,31.040,47.041,46.015,48]octatetraconta-2(35),3(16),5,7,9,11(48),12,14,17,19,21,23,25,27,29,31,33,36,38,40(47),41,43,45-tricosaene
CID 170534675
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
10-cyclopentyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170234192
8,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-1(26),2,4,6,9,11(27),12,14,16,18,20,22,24-tridecaene
CID 177109447
10-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234187
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

Frequently Asked Questions

What is the IUPAC name of 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
The IUPAC name of 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene (CID 176764988) is 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene.
What is the SMILES notation for 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
The canonical SMILES for 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene is c1ccc2c(c1)cc1c3cccc4c5ccccc5n(c5ccnc2c15)c34.
What is the InChIKey of 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
The InChIKey is QVZAYFOLZSXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14N2/c1-2-7-16-15(6-1)14-20-19-10-5-9-18-17-8-3-4-11-21(17)27(25(18)19)22-12-13-26-24(16)23(20)22/h1-14H.
What are the key properties of 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene?
2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene has a molecular weight of 342.40 g/mol, XLogP of 6.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,23-diazaheptacyclo[12.11.1.12,9.03,8.016,21.022,26.013,27]heptacosa-1(26),3,5,7,9(27),10,12,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 176764988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).