5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline

C49H30N4O — CID 146547947

IUPAC5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cc(-c5cccc6cnccc56)ccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C49H30N4O/c1-3-12-31(13-4-1)46-51-47(32-14-5-2-6-15-32)53-48(52-46)34-23-25-43-45(29-34)54-44-28-33(36-19-11-16-35-30-50-27-26-37(35)36)22-24-42(44)49(43)40-20-9-7-17-38(40)39-18-8-10-21-41(39)49/h1-30H
InChIKeyNGRRZDRZEIYYJR-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.56
Rot. Bonds4

About 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline

5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline (PubChem CID 146547947) has the molecular formula C49H30N4O and a molecular weight of 690.81 g/mol. Its IUPAC name is 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline.

Molecular Properties

Compound Name5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline
PubChem CID146547947
Molecular FormulaC49H30N4O
Molecular Weight690.81 g/mol
Exact Mass690.24
IUPAC Name5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cc(-c5cccc6cnccc56)ccc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C49H30N4O/c1-3-12-31(13-4-1)46-51-47(32-14-5-2-6-15-32)53-48(52-46)34-23-25-43-45(29-34)54-44-28-33(36-19-11-16-35-30-50-27-26-37(35)36)22-24-42(44)49(43)40-20-9-7-17-38(40)39-18-8-10-21-41(39)49/h1-30H
InChIKeyNGRRZDRZEIYYJR-UHFFFAOYSA-N
XLogP11.56
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]isoquinoline
CID 146547237
2,4-diphenyl-6-[3-(3-spiro[benzo[b]xanthene-12,9'-fluorene]-3-ylphenyl)phenyl]-1,3,5-triazine
CID 155054955
8-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793250
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 139521262
8-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 137388424
2-naphthalen-1-yl-4-phenyl-6-spiro[hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene-23,9'-xanthene]-3'-yl-1,3,5-triazine
CID 163697005
2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 160865421
7-[6'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793113
2-phenyl-4-[4-(4-pyridin-3-ylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 139306583
2-methyl-4-[3'-[2-[3-(4-methyl-3-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 167364470
2-methyl-4-[6'-[2-(5-methyl-4-phenyl-3-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-6-naphthalen-1-yl-1,3,5-triazine
CID 167364415
2,4-diphenyl-6-[3-(3-spiro[benzo[a]fluorene-11,9'-xanthene]-3'-ylphenyl)phenyl]-1,3,5-triazine
CID 166825712

Frequently Asked Questions

What is the IUPAC name of 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline?
The IUPAC name of 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline (CID 146547947) is 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline.
What is the SMILES notation for 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline?
The canonical SMILES for 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)Oc3cc(-c5cccc6cnccc56)ccc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline?
The InChIKey is NGRRZDRZEIYYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4O/c1-3-12-31(13-4-1)46-51-47(32-14-5-2-6-15-32)53-48(52-46)34-23-25-43-45(29-34)54-44-28-33(36-19-11-16-35-30-50-27-26-37(35)36)22-24-42(44)49(43)40-20-9-7-17-38(40)39-18-8-10-21-41(39)49/h1-30H.
What are the key properties of 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline?
5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline has a molecular weight of 690.81 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]isoquinoline is sourced from PubChem (CID 146547947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).