2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine

C54H35N9 — CID 90957572

IUPAC2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine
SMILESC1=CCCC=C(c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)ccc3-4)nc(-c3ccccn3)n2)C=C1
InChIInChI=1S/C54H35N9/c1-2-4-16-34(17-5-3-1)48-58-49(60-51(59-48)45-22-10-13-29-55-45)35-25-27-39-40-28-26-36(50-61-52(46-23-11-14-30-56-46)63-53(62-50)47-24-12-15-31-57-47)33-44(40)54(43(39)32-35)41-20-8-6-18-37(41)38-19-7-9-21-42(38)54/h1-2,4,6-33H,3,5H2
InChIKeyMGHBOMORIXWDHA-UHFFFAOYSA-N
MW809.94 g/mol
LogP11.21
Rot. Bonds6

About 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine

2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 90957572) has the molecular formula C54H35N9 and a molecular weight of 809.94 g/mol. Its IUPAC name is 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine
PubChem CID90957572
Molecular FormulaC54H35N9
Molecular Weight809.94 g/mol
Exact Mass809.30
IUPAC Name2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine
SMILESC1=CCCC=C(c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)ccc3-4)nc(-c3ccccn3)n2)C=C1
InChIInChI=1S/C54H35N9/c1-2-4-16-34(17-5-3-1)48-58-49(60-51(59-48)45-22-10-13-29-55-45)35-25-27-39-40-28-26-36(50-61-52(46-23-11-14-30-56-46)63-53(62-50)47-24-12-15-31-57-47)33-44(40)54(43(39)32-35)41-20-8-6-18-37(41)38-19-7-9-21-42(38)54/h1-2,4,6-33H,3,5H2
InChIKeyMGHBOMORIXWDHA-UHFFFAOYSA-N
XLogP11.21
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine with MolForge

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Related Compounds

2,4,6-Tris(3-(3-pyridyl)phenyl)-1,3,5-triazine
CID 101523658
B3PyMPM
CID 58556437
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-methylpyrimidine
CID 67967165
2,7-Bis[2-(4-t-butylphenyl)pyrimidin-5-yl]-9,9'-spirobifluorene
CID 69617487
4,6-Bis(3,5-di(pyridin-4-yl)phenyl)-2-phenylpyrimidine
CID 89441393
2-Phenyl-4,6-bis(3,5-dipyridylphenyl)pyrimidine
CID 101791711
2,4-Bis(3,5-di-4-pyridinylphenyl)-6-phenyl-1,3,5-triazine
CID 102220863
4,6-Bis(3,5-di(pyridin-3-yl)phenyl)-2-(pyridin-3-yl)pyrimidine
CID 102345540
2,4,6-Tris(3'-(pyridin-3-yl)-[1,1'-biphenyl]-3-yl)-1,3,5-triazine
CID 117829609
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
CID 58731988
CID 58731988
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-1,3,5-triazine;iridium(3+);bis(2-phenylpyridine)
CID 59156282

Frequently Asked Questions

What is the IUPAC name of 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine?
The IUPAC name of 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine (CID 90957572) is 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine?
The canonical SMILES for 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine is C1=CCCC=C(c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3cc(-c5nc(-c6ccccn6)nc(-c6ccccn6)n5)ccc3-4)nc(-c3ccccn3)n2)C=C1.
What is the InChIKey of 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine?
The InChIKey is MGHBOMORIXWDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N9/c1-2-4-16-34(17-5-3-1)48-58-49(60-51(59-48)45-22-10-13-29-55-45)35-25-27-39-40-28-26-36(50-61-52(46-23-11-14-30-56-46)63-53(62-50)47-24-12-15-31-57-47)33-44(40)54(43(39)32-35)41-20-8-6-18-37(41)38-19-7-9-21-42(38)54/h1-2,4,6-33H,3,5H2.
What are the key properties of 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine?
2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 809.94 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloocta-1,5,7-trien-1-yl-4-[7'-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 90957572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).