2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine

C58H44N2 — CID 176795363

IUPAC2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H44N2/c1-3-14-38(15-4-1)54-35-55(60-57(59-54)39-16-5-2-6-17-39)49-27-26-48(44-20-9-11-22-46(44)49)45-21-10-12-23-47(45)50-24-13-25-52-56(50)51-33-40-18-7-8-19-41(40)34-53(51)58(52)42-29-36-28-37(31-42)32-43(58)30-36/h1-27,33-37,42-43H,28-32H2
InChIKeyHTSQUFUZMCWFNY-UHFFFAOYSA-N
MW769.00 g/mol
LogP14.84
Rot. Bonds5

About 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine

2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine (PubChem CID 176795363) has the molecular formula C58H44N2 and a molecular weight of 769.00 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
PubChem CID176795363
Molecular FormulaC58H44N2
Molecular Weight769.00 g/mol
Exact Mass768.35
IUPAC Name2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H44N2/c1-3-14-38(15-4-1)54-35-55(60-57(59-54)39-16-5-2-6-17-39)49-27-26-48(44-20-9-11-22-46(44)49)45-21-10-12-23-47(45)50-24-13-25-52-56(50)51-33-40-18-7-8-19-41(40)34-53(51)58(52)42-29-36-28-37(31-42)32-43(58)30-36/h1-27,33-37,42-43H,28-32H2
InChIKeyHTSQUFUZMCWFNY-UHFFFAOYSA-N
XLogP14.84
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.00
LogP ≤ 514.84
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-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-(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-(2-phenylphenyl)-6-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176793720
2-phenyl-4-(3-phenylphenyl)-6-[4-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794675
2-phenyl-4-(3-phenylphenyl)-6-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794359
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-(4-spiro[benzo[b]fluorene-11,1'-cyclohexane]-4-ylnaphthalen-1-yl)pyrimidine
CID 176794256
2,4-diphenyl-6-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)-1,3,5-triazine
CID 164819330

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine (CID 176795363) is 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccccc4-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)c4ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine?
The InChIKey is HTSQUFUZMCWFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-3-14-38(15-4-1)54-35-55(60-57(59-54)39-16-5-2-6-17-39)49-27-26-48(44-20-9-11-22-46(44)49)45-21-10-12-23-47(45)50-24-13-25-52-56(50)51-33-40-18-7-8-19-41(40)34-53(51)58(52)42-29-36-28-37(31-42)32-43(58)30-36/h1-27,33-37,42-43H,28-32H2.
What are the key properties of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine?
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine has a molecular weight of 769.00 g/mol, XLogP of 14.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine is sourced from PubChem (CID 176795363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).