6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene

C22H28N4 — CID 11371481

IUPAC6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene
SMILESc1cc2c3cc4cccc(c4cc3c1)NCCCNCCNCCCN2
InChIInChI=1S/C22H28N4/c1-5-17-15-20-18-6-2-8-22(20)26-12-4-10-24-14-13-23-9-3-11-25-21(7-1)19(17)16-18/h1-2,5-8,15-16,23-26H,3-4,9-14H2
InChIKeyQTBVNINVCUDANZ-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.79
Rot. Bonds

About 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene

6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene (PubChem CID 11371481) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene.

Molecular Properties

Compound Name6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene
PubChem CID11371481
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene
SMILESc1cc2c3cc4cccc(c4cc3c1)NCCCNCCNCCCN2
InChIInChI=1S/C22H28N4/c1-5-17-15-20-18-6-2-8-22(20)26-12-4-10-24-14-13-23-9-3-11-25-21(7-1)19(17)16-18/h1-2,5-8,15-16,23-26H,3-4,9-14H2
InChIKeyQTBVNINVCUDANZ-UHFFFAOYSA-N
XLogP3.79
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11159030
6,10,14,18,31,35,39,43,56,60,64,68-dodecazadecacyclo[67.6.2.223,26.248,51.05,75.019,24.044,49.073,77.030,80.055,78]henoctaconta-1(76),2,4,19,21,23(81),24,26(80),27,29,44,46,48,50,52,54,69,71,73(77),74,78-henicosaene
CID 11205486
2,6,9,13,19,23,26,30-octazatricyclo[29.3.1.114,18]hexatriaconta-1(35),14(36),15,17,31,33-hexaene
CID 101443367
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CID 15514788
2,5,9,12,18,21,25,28-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene
CID 101443368
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3,7,10,13,17-pentazabicyclo[17.3.1]tricosa-1(23),19,21-triene
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3,6,10,16-tetrazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene
CID 56616203
manganese(2+);bis(1,4,7,10,14-pentazacycloheptadecane);dichloride
CID 67604372
ruthenium(2+);1,4,8,11-tetrazacyclotetradecane;dichloride
CID 173279674
11,16-diazapentacyclo[15.6.2.23,10.04,9.018,23]heptacosa-1(24),3(27),4,6,8,10(26),17(25),18,20,22-decaene
CID 101157352
1,4,8,11-tetrazacyclotetradecane;1,4,7-triazonane
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Frequently Asked Questions

What is the IUPAC name of 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene?
The IUPAC name of 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene (CID 11371481) is 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene.
What is the SMILES notation for 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene?
The canonical SMILES for 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene is c1cc2c3cc4cccc(c4cc3c1)NCCCNCCNCCCN2.
What is the InChIKey of 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene?
The InChIKey is QTBVNINVCUDANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4/c1-5-17-15-20-18-6-2-8-22(20)26-12-4-10-24-14-13-23-9-3-11-25-21(7-1)19(17)16-18/h1-2,5-8,15-16,23-26H,3-4,9-14H2.
What are the key properties of 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene?
6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene has a molecular weight of 348.49 g/mol, XLogP of 3.79, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,13,17-tetrazatetracyclo[16.6.2.05,24.022,26]hexacosa-1(25),2,4,18,20,22(26),23-heptaene is sourced from PubChem (CID 11371481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).