5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline

C50H31N3S — CID 164793254

IUPAC5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3cc(-c5cccc6ncccc56)ccc3C43c4ccccc4Sc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N3S/c1-3-13-32(14-4-1)45-31-46(53-49(52-45)33-15-5-2-6-16-33)35-25-27-41-39(30-35)38-29-34(36-17-11-21-44-37(36)18-12-28-51-44)24-26-40(38)50(41)42-19-7-9-22-47(42)54-48-23-10-8-20-43(48)50/h1-31H
InChIKeyALLXUSBPRNGMBP-UHFFFAOYSA-N
MW705.89 g/mol
LogP12.52
Rot. Bonds4

About 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline

5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline (PubChem CID 164793254) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline.

Molecular Properties

Compound Name5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
PubChem CID164793254
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)-c3cc(-c5cccc6ncccc56)ccc3C43c4ccccc4Sc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N3S/c1-3-13-32(14-4-1)45-31-46(53-49(52-45)33-15-5-2-6-16-33)35-25-27-41-39(30-35)38-29-34(36-17-11-21-44-37(36)18-12-28-51-44)24-26-40(38)50(41)42-19-7-9-22-47(42)54-48-23-10-8-20-43(48)50/h1-31H
InChIKeyALLXUSBPRNGMBP-UHFFFAOYSA-N
XLogP12.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
CID 164793121
8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257
7-[6-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 146549503
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 146547779
21-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene];21-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 164977924
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
21-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 164737302
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737946
2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)pyrimidine
CID 166737907
5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
CID 146547267
6'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thiochromeno[3,2-k]phenanthridine]
CID 162694359

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The IUPAC name of 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline (CID 164793254) is 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline.
What is the SMILES notation for 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The canonical SMILES for 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline is c1ccc(-c2cc(-c3ccc4c(c3)-c3cc(-c5cccc6ncccc56)ccc3C43c4ccccc4Sc4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
The InChIKey is ALLXUSBPRNGMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c1-3-13-32(14-4-1)45-31-46(53-49(52-45)33-15-5-2-6-16-33)35-25-27-41-39(30-35)38-29-34(36-17-11-21-44-37(36)18-12-28-51-44)24-26-40(38)50(41)42-19-7-9-22-47(42)54-48-23-10-8-20-43(48)50/h1-31H.
What are the key properties of 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline?
5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline has a molecular weight of 705.89 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline is sourced from PubChem (CID 164793254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).