2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene

C25H15N3 — CID 164734138

IUPAC2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
SMILESc1ccc2c(c1)nc1c3ccccc3n3c4ccccc4c4cccc(c43)n21
InChIInChI=1S/C25H15N3/c1-4-12-20-16(8-1)17-10-7-15-23-24(17)27(20)21-13-5-2-9-18(21)25-26-19-11-3-6-14-22(19)28(23)25/h1-15H
InChIKeyDONUHJYSIZHSRV-UHFFFAOYSA-N
MW357.42 g/mol
LogP6.20
Rot. Bonds

About 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene

2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene (PubChem CID 164734138) has the molecular formula C25H15N3 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene.

Molecular Properties

Compound Name2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
PubChem CID164734138
Molecular FormulaC25H15N3
Molecular Weight357.42 g/mol
Exact Mass357.13
IUPAC Name2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene
SMILESc1ccc2c(c1)nc1c3ccccc3n3c4ccccc4c4cccc(c43)n21
InChIInChI=1S/C25H15N3/c1-4-12-20-16(8-1)17-10-7-15-23-24(17)27(20)21-13-5-2-9-18(21)25-26-19-11-3-6-14-22(19)28(23)25/h1-15H
InChIKeyDONUHJYSIZHSRV-UHFFFAOYSA-N
XLogP6.20
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene with MolForge

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Related Compounds

21-bromo-3,10,17-triazaheptacyclo[15.10.1.02,10.04,9.011,16.018,23.024,28]octacosa-1(27),2,4,6,8,11,13,15,18(23),19,21,24(28),25-tridecaene
CID 146722032
18-(2,6-dimethylphenyl)-2,9,17,19-tetrazahexacyclo[15.6.1.02,10.03,8.011,16.020,24]tetracosa-1(23),3,5,7,9,11,13,15,18,20(24),21-undecaene
CID 164734168
CID 158880912
CID 158880912
5,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 142519126
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
3,10-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2,4,6,8,11,13,15,18,20,22,24,26,28-tetradecaene
CID 139436188
14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-9-ol
CID 146639537
ethane;4-methyl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
CID 145358346
7,17-diphenyl-7,17,22,29-tetrazanonacyclo[18.15.0.03,18.04,16.06,14.08,13.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5,8,10,12,14,19,21,23,25,27,30,32,34-hexadecaene
CID 140956548
11-bromo-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 90432258
13-phenyl-3,10,23,30-tetrazaheptacyclo[21.7.0.02,10.04,9.011,16.017,22.024,29]triaconta-1(30),2,4,6,8,11(16),12,14,17,19,21,24,26,28-tetradecaene
CID 138474670
12,27-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-8,15,23,30-tetrazaheptacyclo[21.7.0.02,7.08,16.09,14.017,22.024,29]triaconta-1(30),2,4,6,9(14),10,12,15,17,19,21,24(29),25,27-tetradecaene
CID 130450199

Frequently Asked Questions

What is the IUPAC name of 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene?
The IUPAC name of 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene (CID 164734138) is 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene.
What is the SMILES notation for 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene?
The canonical SMILES for 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene is c1ccc2c(c1)nc1c3ccccc3n3c4ccccc4c4cccc(c43)n21.
What is the InChIKey of 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene?
The InChIKey is DONUHJYSIZHSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3/c1-4-12-20-16(8-1)17-10-7-15-23-24(17)27(20)21-13-5-2-9-18(21)25-26-19-11-3-6-14-22(19)28(23)25/h1-15H.
What are the key properties of 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene?
2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene has a molecular weight of 357.42 g/mol, XLogP of 6.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,17-triazaheptacyclo[15.10.1.02,10.03,8.011,16.018,23.024,28]octacosa-1(27),3,5,7,9,11,13,15,18,20,22,24(28),25-tridecaene is sourced from PubChem (CID 164734138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).