2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene

C25H15N3 — CID 90432306

IUPAC2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3ccc4c5ccccc5[nH]c4c3n21
InChIInChI=1S/C25H15N3/c1-2-9-19-15(7-1)18-14-13-17-16-8-3-4-10-20(16)26-23(17)24(18)28-22-12-6-5-11-21(22)27-25(19)28/h1-14,26H
InChIKeyQTLLOIKUZGEESX-UHFFFAOYSA-N
MW357.42 g/mol
LogP6.43
Rot. Bonds

About 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene

2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene (PubChem CID 90432306) has the molecular formula C25H15N3 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

Compound Name2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
PubChem CID90432306
Molecular FormulaC25H15N3
Molecular Weight357.42 g/mol
Exact Mass357.13
IUPAC Name2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
SMILESc1ccc2c(c1)nc1c3ccccc3c3ccc4c5ccccc5[nH]c4c3n21
InChIInChI=1S/C25H15N3/c1-2-9-19-15(7-1)18-14-13-17-16-8-3-4-10-20(16)26-23(17)24(18)28-22-12-6-5-11-21(22)27-25(19)28/h1-14,26H
InChIKeyQTLLOIKUZGEESX-UHFFFAOYSA-N
XLogP6.43
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene with MolForge

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Related Compounds

3,10,25-triazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.019,24]octacosa-1(17),2,4,6,8,11,13,15,18(26),19,21,23,27-tridecaene
CID 90432144
12-tert-butyl-11H-indolo[2,3-a]carbazole
CID 172511802
9-triphenylen-2-yl-1,9,18-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3,5,7,11,13,15,17,19,21,23-undecaene
CID 142565570
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
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
acetic acid;5H-benzimidazolo[1,2-c]quinazolin-6-one;ethane
CID 136503539
2,9,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,9,11,14,16,18-nonaene-11-carbonitrile
CID 169224034
(4,6-diphenyl-1,3,5-triazin-2-yl)-(11H-indolo[2,3-a]carbazol-12-yl)phosphane
CID 143992537
21-(3,5-diphenylphenyl)-2,9,21-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),22,24,26-tridecaene
CID 90432451
27-phenanthren-2-yl-2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene
CID 90432014
3,5,10,15,19-pentazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4(9),5,7,11(16),12,14,18(26),20,22,24,27-tridecaene
CID 166802554
CID 158880912
CID 158880912

Frequently Asked Questions

What is the IUPAC name of 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?
The IUPAC name of 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene (CID 90432306) is 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene.
What is the SMILES notation for 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?
The canonical SMILES for 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene is c1ccc2c(c1)nc1c3ccccc3c3ccc4c5ccccc5[nH]c4c3n21.
What is the InChIKey of 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?
The InChIKey is QTLLOIKUZGEESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15N3/c1-2-9-19-15(7-1)18-14-13-17-16-8-3-4-10-20(16)26-23(17)24(18)28-22-12-6-5-11-21(22)27-25(19)28/h1-14,26H.
What are the key properties of 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene?
2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene has a molecular weight of 357.42 g/mol, XLogP of 6.43, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9,27-triazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 90432306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).