4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline

C49H30N4 — CID 126537023

IUPAC4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3nc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc4ccccc34)n2)cc1
InChIInChI=1S/C49H30N4/c1-3-16-31(17-4-1)43-30-44(32-18-5-2-6-19-32)52-48(51-43)46-36-23-10-14-29-42(36)50-47(53-46)37-24-15-28-41-45(37)35-22-9-13-27-40(35)49(41)38-25-11-7-20-33(38)34-21-8-12-26-39(34)49/h1-30H
InChIKeyQHYQORQMFWHZMW-UHFFFAOYSA-N
MW674.81 g/mol
LogP11.43
Rot. Bonds4

About 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline

4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline (PubChem CID 126537023) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline.

Molecular Properties

Compound Name4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
PubChem CID126537023
Molecular FormulaC49H30N4
Molecular Weight674.81 g/mol
Exact Mass674.25
IUPAC Name4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3nc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc4ccccc34)n2)cc1
InChIInChI=1S/C49H30N4/c1-3-16-31(17-4-1)43-30-44(32-18-5-2-6-19-32)52-48(51-43)46-36-23-10-14-29-42(36)50-47(53-46)37-24-15-28-41-45(37)35-22-9-13-27-40(35)49(41)38-25-11-7-20-33(38)34-21-8-12-26-39(34)49/h1-30H
InChIKeyQHYQORQMFWHZMW-UHFFFAOYSA-N
XLogP11.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)quinoline
CID 167177433
4-phenanthren-2-yl-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline
CID 126537139
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine;2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-ylquinazoline;4-(4-phenylphenyl)-2-spiro[fluorene-9,9'-xanthene]-4-ylquinazoline
CID 159835450
4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146661262
4-(3,5-diphenylphenyl)-2-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylquinazoline
CID 155186335
4-phenyl-2-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287780
4,6-diphenyl-2-[1-(9,9'-spirobi[fluorene]-4'-yl)dibenzofuran-2-yl]pyrimidine
CID 142491195
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
6'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,11'-indeno[1,2-c]quinoline]
CID 166898547
4-phenyl-6-(3-phenyl-5-propan-2-ylphenyl)-2-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 146663925
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
The IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline (CID 126537023) is 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline.
What is the SMILES notation for 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
The canonical SMILES for 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3nc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)nc4ccccc34)n2)cc1.
What is the InChIKey of 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
The InChIKey is QHYQORQMFWHZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c1-3-16-31(17-4-1)43-30-44(32-18-5-2-6-19-32)52-48(51-43)46-36-23-10-14-29-42(36)50-47(53-46)37-24-15-28-41-45(37)35-22-9-13-27-40(35)49(41)38-25-11-7-20-33(38)34-21-8-12-26-39(34)49/h1-30H.
What are the key properties of 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline?
4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline has a molecular weight of 674.81 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diphenylpyrimidin-2-yl)-2-(9,9'-spirobi[fluorene]-4'-yl)quinazoline is sourced from PubChem (CID 126537023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).