1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine

C32H30N6 — CID 134832831

IUPAC1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine
SMILESc1ccc(C2=NC3CC4N=C(c5ccccc5)NN(c5ccccc5)C4CC3N(c3ccccc3)N2)cc1
InChIInChI=1S/C32H30N6/c1-5-13-23(14-6-1)31-33-27-21-28-30(22-29(27)37(35-31)25-17-9-3-10-18-25)38(26-19-11-4-12-20-26)36-32(34-28)24-15-7-2-8-16-24/h1-20,27-30H,21-22H2,(H,33,35)(H,34,36)
InChIKeyNQOMRWVLUYPTBD-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.20
Rot. Bonds4

About 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine

1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine (PubChem CID 134832831) has the molecular formula C32H30N6 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine.

Molecular Properties

Compound Name1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine
PubChem CID134832831
Molecular FormulaC32H30N6
Molecular Weight498.63 g/mol
Exact Mass498.25
IUPAC Name1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine
SMILESc1ccc(C2=NC3CC4N=C(c5ccccc5)NN(c5ccccc5)C4CC3N(c3ccccc3)N2)cc1
InChIInChI=1S/C32H30N6/c1-5-13-23(14-6-1)31-33-27-21-28-30(22-29(27)37(35-31)25-17-9-3-10-18-25)38(26-19-11-4-12-20-26)36-32(34-28)24-15-7-2-8-16-24/h1-20,27-30H,21-22H2,(H,33,35)(H,34,36)
InChIKeyNQOMRWVLUYPTBD-UHFFFAOYSA-N
XLogP5.20
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine with MolForge

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Related Compounds

2,4,6-triphenyl-3-[4-(2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazin-3-yl)butyl]-1,3-dihydro-1,2,4,5-tetrazine
CID 90486736
3-pentyl-2,4,6-triphenyl-1,3-dihydro-1,2,4,5-tetrazine
CID 4617413
2,3,5-triphenyl-1H-tetrazole
CID 506591
3-methyl-2,5-diphenyl-1,3-dihydropyrazole
CID 70538534
2-hydroxy-5-phenyl-1,3-dihydro-1,2,4-triazole
CID 174990596
5,7,12,14-tetraphenyl-1,2,3,4,4a,5a,6,6a,7a,8,9,10,11,11a,12a,13,13a,14a-octadecahydroquinoxalino[2,3-b]phenazine
CID 173381467
CID 132919149
CID 132919149
(6S)-2-phenyl-6-[(4-phenylpiperazin-1-yl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 10359539
1,3,5-triphenylpyrazolidine
CID 5216868
(3S,5R)-1,3,5-triphenylpyrazolidine
CID 51417824
11-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)-5-phenylindolo[3,2-b]carbazole
CID 90247491
1-butyl-5-methyl-3-phenyl-2,5-dihydro-1,2,4-triazin-6-one
CID 134905702

Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine?
The IUPAC name of 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine (CID 134832831) is 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine.
What is the SMILES notation for 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine?
The canonical SMILES for 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine is c1ccc(C2=NC3CC4N=C(c5ccccc5)NN(c5ccccc5)C4CC3N(c3ccccc3)N2)cc1.
What is the InChIKey of 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine?
The InChIKey is NQOMRWVLUYPTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6/c1-5-13-23(14-6-1)31-33-27-21-28-30(22-29(27)37(35-31)25-17-9-3-10-18-25)38(26-19-11-4-12-20-26)36-32(34-28)24-15-7-2-8-16-24/h1-20,27-30H,21-22H2,(H,33,35)(H,34,36).
What are the key properties of 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine?
1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine has a molecular weight of 498.63 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetraphenyl-2,4a,5,5a,8,9a,10,10a-octahydro-[1,2,4]triazino[5,6-g][1,2,4]benzotriazine is sourced from PubChem (CID 134832831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).