2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine

C64H48N2 — CID 176795139

IUPAC2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)c5ccccc45)c3)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-15-42(16-4-1)50-23-9-12-26-55(50)61-39-60(65-63(66-61)43-17-5-2-6-18-43)47-22-13-21-46(36-47)51-29-30-54(53-25-11-10-24-52(51)53)56-27-14-28-58-62(56)57-37-44-19-7-8-20-45(44)38-59(57)64(58)48-32-40-31-41(34-48)35-49(64)33-40/h1-30,36-41,48-49H,31-35H2
InChIKeyDYGAOYXQYRYNOT-UHFFFAOYSA-N
MW845.10 g/mol
LogP16.51
Rot. Bonds6

About 2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine

2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine (PubChem CID 176795139) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
PubChem CID176795139
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC Name2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)c5ccccc45)c3)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-15-42(16-4-1)50-23-9-12-26-55(50)61-39-60(65-63(66-61)43-17-5-2-6-18-43)47-22-13-21-46(36-47)51-29-30-54(53-25-11-10-24-52(51)53)56-27-14-28-58-62(56)57-37-44-19-7-8-20-45(44)38-59(57)64(58)48-32-40-31-41(34-48)35-49(64)33-40/h1-30,36-41,48-49H,31-35H2
InChIKeyDYGAOYXQYRYNOT-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-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176793774
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-[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-phenyl-4-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176793720
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
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
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-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine (CID 176795139) is 2-phenyl-4-(2-phenylphenyl)-6-[3-(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-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)c5ccccc45)c3)cc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The InChIKey is DYGAOYXQYRYNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-15-42(16-4-1)50-23-9-12-26-55(50)61-39-60(65-63(66-61)43-17-5-2-6-18-43)47-22-13-21-46(36-47)51-29-30-54(53-25-11-10-24-52(51)53)56-27-14-28-58-62(56)57-37-44-19-7-8-20-45(44)38-59(57)64(58)48-32-40-31-41(34-48)35-49(64)33-40/h1-30,36-41,48-49H,31-35H2.
What are the key properties of 2-phenyl-4-(2-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
2-phenyl-4-(2-phenylphenyl)-6-[3-(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-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine is sourced from PubChem (CID 176795139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).