4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine

C59H40N2O — CID 129263415

IUPAC4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine
SMILESC1=CC(c2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)=CC(c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C59H40N2O/c1-3-16-39(17-4-1)54-38-55(40-18-5-2-6-19-40)61-58(60-54)47-25-15-24-45(36-47)43-22-13-20-41(34-43)42-21-14-23-44(35-42)46-32-33-51-49(37-46)48-26-7-8-27-50(48)59(51)52-28-9-11-30-56(52)62-57-31-12-10-29-53(57)59/h1-22,24-38,44H,23H2
InChIKeyGRPWTADGPXKKCX-UHFFFAOYSA-N
MW792.98 g/mol
LogP14.74
Rot. Bonds6

About 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine

4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine (PubChem CID 129263415) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine
PubChem CID129263415
Molecular FormulaC59H40N2O
Molecular Weight792.98 g/mol
Exact Mass792.31
IUPAC Name4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine
SMILESC1=CC(c2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)=CC(c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C59H40N2O/c1-3-16-39(17-4-1)54-38-55(40-18-5-2-6-19-40)61-58(60-54)47-25-15-24-45(36-47)43-22-13-20-41(34-43)42-21-14-23-44(35-42)46-32-33-51-49(37-46)48-26-7-8-27-50(48)59(51)52-28-9-11-30-56(52)62-57-31-12-10-29-53(57)59/h1-22,24-38,44H,23H2
InChIKeyGRPWTADGPXKKCX-UHFFFAOYSA-N
XLogP14.74
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 514.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(3-phenylcyclohexa-1,5-dien-1-yl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442756
4-phenyl-6-(3-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 140947168
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)phenyl]pyrimidine
CID 137389330
2-[3-[4-[4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-4-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 163776996
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443482
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-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
4,6-diphenyl-2-[3-[6-(3-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]pyrimidine
CID 167178504

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine?
The IUPAC name of 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine (CID 129263415) is 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine is C1=CC(c2cccc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)=CC(c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine?
The InChIKey is GRPWTADGPXKKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O/c1-3-16-39(17-4-1)54-38-55(40-18-5-2-6-19-40)61-58(60-54)47-25-15-24-45(36-47)43-22-13-20-41(34-43)42-21-14-23-44(35-42)46-32-33-51-49(37-46)48-26-7-8-27-50(48)59(51)52-28-9-11-30-56(52)62-57-31-12-10-29-53(57)59/h1-22,24-38,44H,23H2.
What are the key properties of 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine?
4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine has a molecular weight of 792.98 g/mol, XLogP of 14.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-[3-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 129263415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).