2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene

C23H18N4 — CID 123381541

IUPAC2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene
SMILESc1cnc2c(n1)N1c3ccc(cc3)CC34CCC35Cc3ccc(c5c3)N2C14
InChIInChI=1S/C23H18N4/c1-4-16-5-2-14(1)12-23-8-7-22(23)13-15-3-6-18(17(22)11-15)27-20-19(24-9-10-25-20)26(16)21(23)27/h1-6,9-11,21H,7-8,12-13H2
InChIKeyRCNCMBZOOUKXNO-UHFFFAOYSA-N
MW350.43 g/mol
LogP4.24
Rot. Bonds

About 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene

2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene (PubChem CID 123381541) has the molecular formula C23H18N4 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene.

Molecular Properties

Compound Name2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene
PubChem CID123381541
Molecular FormulaC23H18N4
Molecular Weight350.43 g/mol
Exact Mass350.15
IUPAC Name2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene
SMILESc1cnc2c(n1)N1c3ccc(cc3)CC34CCC35Cc3ccc(c5c3)N2C14
InChIInChI=1S/C23H18N4/c1-4-16-5-2-14(1)12-23-8-7-22(23)13-15-3-6-18(17(22)11-15)27-20-19(24-9-10-25-20)26(16)21(23)27/h1-6,9-11,21H,7-8,12-13H2
InChIKeyRCNCMBZOOUKXNO-UHFFFAOYSA-N
XLogP4.24
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene with MolForge

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Related Compounds

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CID 144782319
9,9-diethyl-5-propan-2-yl-11-(4-propan-2-ylphenyl)-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,5,12,14,16-hexaene
CID 123635057
(10R)-8-fluoro-8,9,9-trimethyl-11-phenyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 144724858
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
CID 123219390
1,2,4-trimethyl-2-[1-(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-yl]-4,6,8,11-tetrazapentacyclo[13.2.1.03,11.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
CID 167042896
ethene;10,10,14-trimethyl-8-phenyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene
CID 144782442
8,9,9-trimethyl-11-phenyl-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 138605300
14-bromo-13-ethyl-8-(4-ethylphenyl)-10,10-dimethyl-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11(16),12,14-hexaene;ethene
CID 144782448
10,10-dimethyl-8-(2-methylphenyl)-1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene;ethane
CID 145283629
35-(3,5-dimethyl-4-phenylphenyl)-1,21-dimethyl-19-methylidene-4-phenyl-4,6,9,11,28,30,33,35-octazanonacyclo[19.15.0.02,18.03,11.05,10.012,17.022,27.028,36.029,34]hexatriaconta-5,7,9,12,14,16,22,24,26,29,31,33-dodecaene
CID 149327123
2,4-dimethyl-18-phenyl-11,13,18-triazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12(17),13,15-hexaene
CID 144714038
11-(3,5-dimethyl-4-phenylphenyl)-8,9-diethyl-8,9-dimethyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 123389102

Frequently Asked Questions

What is the IUPAC name of 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene?
The IUPAC name of 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene (CID 123381541) is 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene.
What is the SMILES notation for 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene?
The canonical SMILES for 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene is c1cnc2c(n1)N1c3ccc(cc3)CC34CCC35Cc3ccc(c5c3)N2C14.
What is the InChIKey of 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene?
The InChIKey is RCNCMBZOOUKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4/c1-4-16-5-2-14(1)12-23-8-7-22(23)13-15-3-6-18(17(22)11-15)27-20-19(24-9-10-25-20)26(16)21(23)27/h1-6,9-11,21H,7-8,12-13H2.
What are the key properties of 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene?
2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene has a molecular weight of 350.43 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,9-tetrazaoctacyclo[19.2.2.12,19.113,16.03,8.010,15.016,19.09,26]heptacosa-1(23),3,5,7,10(15),11,13,21,24-nonaene is sourced from PubChem (CID 123381541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).