2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine

C64H48N2 — CID 176793774

IUPAC2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccc(-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)c4ccccc34)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-16-42(17-4-1)48-22-9-13-26-54(48)60-39-61(66-63(65-60)43-18-5-2-6-19-43)55-27-14-12-25-51(55)52-30-31-53(50-24-11-10-23-49(50)52)56-28-15-29-58-62(56)57-37-44-20-7-8-21-45(44)38-59(57)64(58)46-33-40-32-41(35-46)36-47(64)34-40/h1-31,37-41,46-47H,32-36H2
InChIKeyLSKCIASBXLAJAE-UHFFFAOYSA-N
MW845.10 g/mol
LogP16.51
Rot. Bonds6

About 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine

2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine (PubChem CID 176793774) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
PubChem CID176793774
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC Name2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccc(-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)c4ccccc34)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-16-42(17-4-1)48-22-9-13-26-54(48)60-39-61(66-63(65-60)43-18-5-2-6-19-43)55-27-14-12-25-51(55)52-30-31-53(50-24-11-10-23-49(50)52)56-28-15-29-58-62(56)57-37-44-20-7-8-21-45(44)38-59(57)64(58)46-33-40-32-41(35-46)36-47(64)34-40/h1-31,37-41,46-47H,32-36H2
InChIKeyLSKCIASBXLAJAE-UHFFFAOYSA-N
XLogP16.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176795139
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
CID 176795363
2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176793720
2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine
CID 176794594
2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine
CID 176793404
2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine
CID 176795228
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176794968
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine
CID 176794288
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359
2-phenyl-4-(3-phenylphenyl)-6-[4-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794675
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
2,4-diphenyl-6-[2-(4-spiro[adamantane-2,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylphenyl)phenyl]-1,3,5-triazine
CID 167353864

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine (CID 176793774) is 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine is c1ccc(-c2nc(-c3ccccc3-c3ccccc3)cc(-c3ccccc3-c3ccc(-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)c4ccccc34)n2)cc1.
What is the InChIKey of 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The InChIKey is LSKCIASBXLAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-16-42(17-4-1)48-22-9-13-26-54(48)60-39-61(66-63(65-60)43-18-5-2-6-19-43)55-27-14-12-25-51(55)52-30-31-53(50-24-11-10-23-49(50)52)56-28-15-29-58-62(56)57-37-44-20-7-8-21-45(44)38-59(57)64(58)46-33-40-32-41(35-46)36-47(64)34-40/h1-31,37-41,46-47H,32-36H2.
What are the key properties of 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine has a molecular weight of 845.10 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine is sourced from PubChem (CID 176793774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).