4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine

C59H40N2O — CID 137388370

IUPAC4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
SMILESC1=C(c2cccc(-c3ccccc3)c2)NC(c2ccccc2-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)=NC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C59H40N2O/c1-3-18-39(19-4-1)41-22-15-24-43(36-41)54-38-55(44-25-16-23-42(37-44)40-20-5-2-6-21-40)61-58(60-54)49-29-8-7-26-45(49)48-30-17-34-53-57(48)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-46(50)47-28-10-12-32-51(47)59/h1-38,54H,(H,60,61)
InChIKeyOPHDGWSFIFKBTA-UHFFFAOYSA-N
MW792.98 g/mol
LogP14.29
Rot. Bonds6

About 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine

4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine (PubChem CID 137388370) has the molecular formula C59H40N2O and a molecular weight of 792.98 g/mol. Its IUPAC name is 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
PubChem CID137388370
Molecular FormulaC59H40N2O
Molecular Weight792.98 g/mol
Exact Mass792.31
IUPAC Name4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
SMILESC1=C(c2cccc(-c3ccccc3)c2)NC(c2ccccc2-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)=NC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C59H40N2O/c1-3-18-39(19-4-1)41-22-15-24-43(36-41)54-38-55(44-25-16-23-42(37-44)40-20-5-2-6-21-40)61-58(60-54)49-29-8-7-26-45(49)48-30-17-34-53-57(48)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-46(50)47-28-10-12-32-51(47)59/h1-38,54H,(H,60,61)
InChIKeyOPHDGWSFIFKBTA-UHFFFAOYSA-N
XLogP14.29
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.98
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenyl-6-pyridin-2-yl-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 130379889
2-phenyl-4-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 130379549
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
4-(9,9-dimethylfluoren-2-yl)-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)-1,4-dihydropyrimidine
CID 130378906
4-phenyl-6-(2-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 148834800
2-phenyl-4-(2-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,4-dihydropyrimidine
CID 137389231
4,6-diphenyl-2-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl)-1,4-dihydropyrimidine
CID 134303848
4-phenyl-2-pyridin-2-yl-6-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 146322023
4,6-diphenyl-2-[3-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,2-dihydropyrimidine
CID 137388504
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
10-phenyl-2'-[3-[4-phenyl-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]spiro[acridine-9,9'-fluorene]
CID 129263663
2,4-bis(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 130378990

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine?
The IUPAC name of 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine (CID 137388370) is 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine.
What is the SMILES notation for 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine?
The canonical SMILES for 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine is C1=C(c2cccc(-c3ccccc3)c2)NC(c2ccccc2-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3ccccc32)=NC1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine?
The InChIKey is OPHDGWSFIFKBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H40N2O/c1-3-18-39(19-4-1)41-22-15-24-43(36-41)54-38-55(44-25-16-23-42(37-44)40-20-5-2-6-21-40)61-58(60-54)49-29-8-7-26-45(49)48-30-17-34-53-57(48)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-46(50)47-28-10-12-32-51(47)59/h1-38,54H,(H,60,61).
What are the key properties of 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine?
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine has a molecular weight of 792.98 g/mol, XLogP of 14.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine is sourced from PubChem (CID 137388370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).