9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole

C57H35N3O — CID 139307474

IUPAC9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4c3ccc3ccccc43)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C57H35N3O/c1-2-17-37(18-3-1)49-35-50(59-56(58-49)38-19-14-20-39(34-38)60-51-29-11-7-22-41(51)42-23-8-12-30-52(42)60)44-25-15-28-47-54(44)43-24-6-9-26-45(43)57(47)46-27-10-13-31-53(46)61-55-40-21-5-4-16-36(40)32-33-48(55)57/h1-35H
InChIKeyGTWAJEVTNXACAQ-UHFFFAOYSA-N
MW777.93 g/mol
LogP14.20
Rot. Bonds4

About 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole

9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 139307474) has the molecular formula C57H35N3O and a molecular weight of 777.93 g/mol. Its IUPAC name is 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole
PubChem CID139307474
Molecular FormulaC57H35N3O
Molecular Weight777.93 g/mol
Exact Mass777.28
IUPAC Name9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4c3ccc3ccccc43)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
InChIInChI=1S/C57H35N3O/c1-2-17-37(18-3-1)49-35-50(59-56(58-49)38-19-14-20-39(34-38)60-51-29-11-7-22-41(51)42-23-8-12-30-52(42)60)44-25-15-28-47-54(44)43-24-6-9-26-45(43)57(47)46-27-10-13-31-53(46)61-55-40-21-5-4-16-36(40)32-33-48(55)57/h1-35H
InChIKeyGTWAJEVTNXACAQ-UHFFFAOYSA-N
XLogP14.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.93
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 154624198
9-[4-(2-phenyl-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidin-4-yl)phenyl]carbazole
CID 139306445
9-[3-[2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-4-pyridinyl]phenyl]carbazole
CID 130355607
9-[3-[4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-1-ylpyrimidin-2-yl)phenyl]phenyl]carbazole
CID 139306563
13-(4,6-diphenyl-2-pyridinyl)spiro[chromeno[2,3-a]carbazole-7,9'-fluorene];13-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[chromeno[2,3-a]carbazole-7,9'-fluorene];13-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[chromeno[2,3-a]carbazole-7,9'-fluorene]
CID 158807810
4-phenyl-2-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 146661051
4-phenyl-6-(3-phenylphenyl)-2-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054785
4-(4-phenanthren-9-ylphenyl)-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4-ylpyrimidine
CID 161372261
4-(4-naphthalen-1-ylphenyl)-2-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-10-ylpyrimidine
CID 155054872
9-[3-[6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 135298296
9-[4-[2-(8,8-diphenylindeno[1,2-a]oxanthren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 138574944
12'-[3-(6-dibenzofuran-1-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 130327316

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole?
The IUPAC name of 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole (CID 139307474) is 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole.
What is the SMILES notation for 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole?
The canonical SMILES for 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole is c1ccc(-c2cc(-c3cccc4c3-c3ccccc3C43c4ccccc4Oc4c3ccc3ccccc43)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.
What is the InChIKey of 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole?
The InChIKey is GTWAJEVTNXACAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3O/c1-2-17-37(18-3-1)49-35-50(59-56(58-49)38-19-14-20-39(34-38)60-51-29-11-7-22-41(51)42-23-8-12-30-52(42)60)44-25-15-28-47-54(44)43-24-6-9-26-45(43)57(47)46-27-10-13-31-53(46)61-55-40-21-5-4-16-36(40)32-33-48(55)57/h1-35H.
What are the key properties of 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole?
9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 777.93 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-phenyl-6-spiro[benzo[c]xanthene-7,9'-fluorene]-4'-ylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 139307474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).