6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile

C58H35N3S — CID 146362829

IUPAC6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)ccc5S4)c4ccccc4-c4ccccc43)ccc2c1
InChIInChI=1S/C58H35N3S/c59-36-37-19-20-43-32-44(26-25-42(43)31-37)46-28-30-56-52(34-46)58(49-17-9-7-15-47(49)48-16-8-10-18-50(48)58)51-33-45(27-29-55(51)62-56)38-21-23-40(24-22-38)54-35-53(39-11-3-1-4-12-39)60-57(61-54)41-13-5-2-6-14-41/h1-35H
InChIKeyHMIZEEFILRLIHB-UHFFFAOYSA-N
MW806.01 g/mol
LogP14.66
Rot. Bonds5

About 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile

6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile (PubChem CID 146362829) has the molecular formula C58H35N3S and a molecular weight of 806.01 g/mol. Its IUPAC name is 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
PubChem CID146362829
Molecular FormulaC58H35N3S
Molecular Weight806.01 g/mol
Exact Mass805.26
IUPAC Name6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile
SMILESN#Cc1ccc2cc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)ccc5S4)c4ccccc4-c4ccccc43)ccc2c1
InChIInChI=1S/C58H35N3S/c59-36-37-19-20-43-32-44(26-25-42(43)31-37)46-28-30-56-52(34-46)58(49-17-9-7-15-47(49)48-16-8-10-18-50(48)58)51-33-45(27-29-55(51)62-56)38-21-23-40(24-22-38)54-35-53(39-11-3-1-4-12-39)60-57(61-54)41-13-5-2-6-14-41/h1-35H
InChIKeyHMIZEEFILRLIHB-UHFFFAOYSA-N
XLogP14.66
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.01
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 139476222
7'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-carbonitrile
CID 146362373
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]phenyl]benzonitrile
CID 139476204
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836
6'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3'-carbonitrile
CID 153452261
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
CID 146184527
CID 146184527
4-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile;4-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 161318756
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907

Frequently Asked Questions

What is the IUPAC name of 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile?
The IUPAC name of 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile (CID 146362829) is 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile.
What is the SMILES notation for 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile?
The canonical SMILES for 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile is N#Cc1ccc2cc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7cc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)ccc5S4)c4ccccc4-c4ccccc43)ccc2c1.
What is the InChIKey of 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile?
The InChIKey is HMIZEEFILRLIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3S/c59-36-37-19-20-43-32-44(26-25-42(43)31-37)46-28-30-56-52(34-46)58(49-17-9-7-15-47(49)48-16-8-10-18-50(48)58)51-33-45(27-29-55(51)62-56)38-21-23-40(24-22-38)54-35-53(39-11-3-1-4-12-39)60-57(61-54)41-13-5-2-6-14-41/h1-35H.
What are the key properties of 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile?
6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile has a molecular weight of 806.01 g/mol, XLogP of 14.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]naphthalene-2-carbonitrile is sourced from PubChem (CID 146362829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).