2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine

C60H41N3O — CID 167364738

IUPAC2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine
SMILESCc1ccnc(-c2cccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4c(-c5cc(-c6ccccc6-c6ccccc6)nc(C)n5)cccc43)c2)c1
InChIInChI=1S/C60H41N3O/c1-38-32-33-61-54(34-38)43-19-14-18-41(35-43)45-21-6-7-22-46(45)42-30-31-58-53(36-42)60(51-27-12-13-29-57(51)64-58)50-26-11-10-24-48(50)59-49(25-15-28-52(59)60)56-37-55(62-39(2)63-56)47-23-9-8-20-44(47)40-16-4-3-5-17-40/h3-37H,1-2H3
InChIKeyICAHMDNKCDMHGI-UHFFFAOYSA-N
MW820.01 g/mol
LogP14.96
Rot. Bonds6

About 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine

2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine (PubChem CID 167364738) has the molecular formula C60H41N3O and a molecular weight of 820.01 g/mol. Its IUPAC name is 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine
PubChem CID167364738
Molecular FormulaC60H41N3O
Molecular Weight820.01 g/mol
Exact Mass819.32
IUPAC Name2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine
SMILESCc1ccnc(-c2cccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4c(-c5cc(-c6ccccc6-c6ccccc6)nc(C)n5)cccc43)c2)c1
InChIInChI=1S/C60H41N3O/c1-38-32-33-61-54(34-38)43-19-14-18-41(35-43)45-21-6-7-22-46(45)42-30-31-58-53(36-42)60(51-27-12-13-29-57(51)64-58)50-26-11-10-24-48(50)59-49(25-15-28-52(59)60)56-37-55(62-39(2)63-56)47-23-9-8-20-44(47)40-16-4-3-5-17-40/h3-37H,1-2H3
InChIKeyICAHMDNKCDMHGI-UHFFFAOYSA-N
XLogP14.96
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-(4,5-dimethyl-2-pyridinyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]-2-methyl-6-(2-phenylphenyl)pyrimidine
CID 167364240
2-methyl-4-[4'-(4-methyl-2-pyridinyl)-9,9'-spirobi[fluorene]-3-yl]-6-phenylpyrimidine
CID 163516508
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
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]pyrimidine
CID 146343142
4-phenyl-2-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 146661051
4-naphthalen-2-yl-6-phenyl-2-[2-[4-[3-[4-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 137388695
4-(9,9-dimethylfluoren-2-yl)-2-[3-[7'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 146342988
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
9,9-diphenyl-2-(9,9'-spirobi[fluorene]-4'-yl)xanthene
CID 170017230
2'-(9,9-diphenylfluoren-4-yl)spiro[fluorene-9,9'-xanthene]
CID 170018800
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947377

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine?
The IUPAC name of 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine (CID 167364738) is 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine?
The canonical SMILES for 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine is Cc1ccnc(-c2cccc(-c3ccccc3-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4c(-c5cc(-c6ccccc6-c6ccccc6)nc(C)n5)cccc43)c2)c1.
What is the InChIKey of 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine?
The InChIKey is ICAHMDNKCDMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3O/c1-38-32-33-61-54(34-38)43-19-14-18-41(35-43)45-21-6-7-22-46(45)42-30-31-58-53(36-42)60(51-27-12-13-29-57(51)64-58)50-26-11-10-24-48(50)59-49(25-15-28-52(59)60)56-37-55(62-39(2)63-56)47-23-9-8-20-44(47)40-16-4-3-5-17-40/h3-37H,1-2H3.
What are the key properties of 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine?
2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine has a molecular weight of 820.01 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2'-[2-[3-(4-methyl-2-pyridinyl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]-6-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 167364738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).