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1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene

C32H21N3 — CID 167655333

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)N1c3cccnc3Cc3ccnc(c31)C2
InChIInChI=1S/C32H21N3/c1-2-5-24-18(4-1)10-21-14-26-22(13-25(21)24)11-20-12-23-16-29-32-19(7-9-34-29)15-28-30(6-3-8-33-28)35(32)31(23)17-27(20)26/h1-9,12-14,17H,10-11,15-16H2
InChIKeyDEOJHFVQJWAZEM-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.90
Rot. Bonds

About 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene

1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene (PubChem CID 167655333) has the molecular formula C32H21N3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene.

Molecular Properties

Compound Name1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene
PubChem CID167655333
Molecular FormulaC32H21N3
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene
SMILESc1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)N1c3cccnc3Cc3ccnc(c31)C2
InChIInChI=1S/C32H21N3/c1-2-5-24-18(4-1)10-21-14-26-22(13-25(21)24)11-20-12-23-16-29-32-19(7-9-34-29)15-28-30(6-3-8-33-28)35(32)31(23)17-27(20)26/h1-9,12-14,17H,10-11,15-16H2
InChIKeyDEOJHFVQJWAZEM-UHFFFAOYSA-N
XLogP6.90
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene?
The IUPAC name of 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene (CID 167655333) is 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene.
What is the SMILES notation for 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene?
The canonical SMILES for 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene is c1ccc2c(c1)Cc1cc3c(cc1-2)Cc1cc2c(cc1-3)N1c3cccnc3Cc3ccnc(c31)C2.
What is the InChIKey of 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene?
The InChIKey is DEOJHFVQJWAZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3/c1-2-5-24-18(4-1)10-21-14-26-22(13-25(21)24)11-20-12-23-16-29-32-19(7-9-34-29)15-28-30(6-3-8-33-28)35(32)31(23)17-27(20)26/h1-9,12-14,17H,10-11,15-16H2.
What are the key properties of 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene?
1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene has a molecular weight of 447.54 g/mol, XLogP of 6.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,24,30-triazanonacyclo[21.11.1.02,21.04,19.05,17.07,15.09,14.027,35.029,34]pentatriaconta-2(21),3,5(17),6,9,11,13,15,19,23,25,27(35),29(34),30,32-pentadecaene is sourced from PubChem (CID 167655333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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