7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline

C56H35N3S — CID 146549503

IUPAC7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)-c4cc(-c6ccc7cccnc7c6)ccc4C54c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C56H35N3S/c1-3-13-36(14-4-1)39-17-11-18-42(31-39)51-35-52(59-55(58-51)38-15-5-2-6-16-38)43-27-29-47-45(33-43)44-32-40(41-25-24-37-19-12-30-57-50(37)34-41)26-28-46(44)56(47)48-20-7-9-22-53(48)60-54-23-10-8-21-49(54)56/h1-35H
InChIKeyGGZWAYYMVJXPMP-UHFFFAOYSA-N
MW781.98 g/mol
LogP14.19
Rot. Bonds5

About 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline

7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline (PubChem CID 146549503) has the molecular formula C56H35N3S and a molecular weight of 781.98 g/mol. Its IUPAC name is 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline.

Molecular Properties

Compound Name7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
PubChem CID146549503
Molecular FormulaC56H35N3S
Molecular Weight781.98 g/mol
Exact Mass781.26
IUPAC Name7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)-c4cc(-c6ccc7cccnc7c6)ccc4C54c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C56H35N3S/c1-3-13-36(14-4-1)39-17-11-18-42(31-39)51-35-52(59-55(58-51)38-15-5-2-6-16-38)43-27-29-47-45(33-43)44-32-40(41-25-24-37-19-12-30-57-50(37)34-41)26-28-46(44)56(47)48-20-7-9-22-53(48)60-54-23-10-8-21-49(54)56/h1-35H
InChIKeyGGZWAYYMVJXPMP-UHFFFAOYSA-N
XLogP14.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 514.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793254
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
8-[7'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]-5-phenylquinoline;8-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;7-[7'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline;8-[7'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164957175
4-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-yl]benzonitrile
CID 146362836
7-[6'-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793113
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-3-carbonitrile
CID 146362493
21-phenyl-17-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene-10,9'-thioxanthene]
CID 146615774
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-2-yl-1,3,5-triazine
CID 155767852

Frequently Asked Questions

What is the IUPAC name of 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The IUPAC name of 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline (CID 146549503) is 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline.
What is the SMILES notation for 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The canonical SMILES for 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)-c4cc(-c6ccc7cccnc7c6)ccc4C54c5ccccc5Sc5ccccc54)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The InChIKey is GGZWAYYMVJXPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3S/c1-3-13-36(14-4-1)39-17-11-18-42(31-39)51-35-52(59-55(58-51)38-15-5-2-6-16-38)43-27-29-47-45(33-43)44-32-40(41-25-24-37-19-12-30-57-50(37)34-41)26-28-46(44)56(47)48-20-7-9-22-53(48)60-54-23-10-8-21-49(54)56/h1-35H.
What are the key properties of 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline has a molecular weight of 781.98 g/mol, XLogP of 14.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline is sourced from PubChem (CID 146549503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).