8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline

C50H31N3O — CID 167178042

IUPAC8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6cccc7cccnc67)cc5O4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N3O/c1-3-13-32(14-4-1)44-31-45(53-49(52-44)34-15-5-2-6-16-34)36-25-27-46-43(29-36)50(40-22-9-7-19-38(40)39-20-8-10-23-41(39)50)42-26-24-35(30-47(42)54-46)37-21-11-17-33-18-12-28-51-48(33)37/h1-31H
InChIKeyMFDZDPPSBOJDKE-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.16
Rot. Bonds4

About 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline

8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline (PubChem CID 167178042) has the molecular formula C50H31N3O and a molecular weight of 689.82 g/mol. Its IUPAC name is 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline.

Molecular Properties

Compound Name8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
PubChem CID167178042
Molecular FormulaC50H31N3O
Molecular Weight689.82 g/mol
Exact Mass689.25
IUPAC Name8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
SMILESc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6cccc7cccnc67)cc5O4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C50H31N3O/c1-3-13-32(14-4-1)44-31-45(53-49(52-44)34-15-5-2-6-16-34)36-25-27-46-43(29-36)50(40-22-9-7-19-38(40)39-20-8-10-23-41(39)50)42-26-24-35(30-47(42)54-46)37-21-11-17-33-18-12-28-51-48(33)37/h1-31H
InChIKeyMFDZDPPSBOJDKE-UHFFFAOYSA-N
XLogP12.16
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]quinoline;8-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-3-yl]quinoline
CID 164954461
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799
8-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl)phenyl]quinoline
CID 137388424
8-[4-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]quinoline
CID 146547263
8-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793250
4,6-diphenyl-2-[4-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389326
2,4-bis(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 159156197
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
2-[3-[6'-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-2-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-4-phenyl-6-[2-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3'-yl]-1,3,5-triazine
CID 166650929
4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190

Frequently Asked Questions

What is the IUPAC name of 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline?
The IUPAC name of 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline (CID 167178042) is 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline.
What is the SMILES notation for 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline?
The canonical SMILES for 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline is c1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccc(-c6cccc7cccnc67)cc5O4)c4ccccc4-c4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline?
The InChIKey is MFDZDPPSBOJDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O/c1-3-13-32(14-4-1)44-31-45(53-49(52-44)34-15-5-2-6-16-34)36-25-27-46-43(29-36)50(40-22-9-7-19-38(40)39-20-8-10-23-41(39)50)42-26-24-35(30-47(42)54-46)37-21-11-17-33-18-12-28-51-48(33)37/h1-31H.
What are the key properties of 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline?
8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline has a molecular weight of 689.82 g/mol, XLogP of 12.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[7'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline is sourced from PubChem (CID 167178042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).