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

C47H32N2O — CID 129263848

IUPAC4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine
SMILESC1=C(c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)CCC(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)=C1
InChIInChI=1S/C47H32N2O/c1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)49-46(48-42)34-25-23-31(24-26-34)35-27-28-39-37(29-35)36-17-7-8-18-38(36)47(39)40-19-9-11-21-44(40)50-45-22-12-10-20-41(45)47/h1-23,25,27-30H,24,26H2
InChIKeyPNRMFEXSBRFXKB-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.54
Rot. Bonds4

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

4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine (PubChem CID 129263848) has the molecular formula C47H32N2O and a molecular weight of 640.79 g/mol. Its IUPAC name is 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine
PubChem CID129263848
Molecular FormulaC47H32N2O
Molecular Weight640.79 g/mol
Exact Mass640.25
IUPAC Name4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine
SMILESC1=C(c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)CCC(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)=C1
InChIInChI=1S/C47H32N2O/c1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)49-46(48-42)34-25-23-31(24-26-34)35-27-28-39-37(29-35)36-17-7-8-18-38(36)47(39)40-19-9-11-21-44(40)50-45-22-12-10-20-41(45)47/h1-23,25,27-30H,24,26H2
InChIKeyPNRMFEXSBRFXKB-UHFFFAOYSA-N
XLogP11.54
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 163109835
CID 163109835
CID 129022944
CID 129022944
CID 129023009
CID 129023009
CID 129023275
CID 129023275
CID 129023377
CID 129023377
CID 129133123
CID 129133123
CID 129133141
CID 129133141
CID 129263874
CID 129263874
CID 134223996
CID 134223996
CID 163645579
CID 163645579
CID 163646156
CID 163646156
CID 163651449
CID 163651449

Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine?
The IUPAC name of 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine (CID 129263848) is 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine?
The canonical SMILES for 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine is C1=C(c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)CCC(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)=C1.
What is the InChIKey of 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine?
The InChIKey is PNRMFEXSBRFXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2O/c1-3-13-32(14-4-1)42-30-43(33-15-5-2-6-16-33)49-46(48-42)34-25-23-31(24-26-34)35-27-28-39-37(29-35)36-17-7-8-18-38(36)47(39)40-19-9-11-21-44(40)50-45-22-12-10-20-41(45)47/h1-23,25,27-30H,24,26H2.
What are the key properties of 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine?
4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine has a molecular weight of 640.79 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3-ylcyclohexa-1,3-dien-1-yl)pyrimidine is sourced from PubChem (CID 129263848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).