2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine

C48H38N2 — CID 176794288

IUPAC2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C48H38N2/c1-3-10-32(11-4-1)33-18-20-34(21-19-33)44-29-45(50-47(49-44)35-12-5-2-6-13-35)40-16-9-17-42-46(40)41-27-36-14-7-8-15-37(36)28-43(41)48(42)38-23-30-22-31(25-38)26-39(48)24-30/h1-21,27-31,38-39H,22-26H2
InChIKeyPIGHEMCCRSOLTH-UHFFFAOYSA-N
MW642.85 g/mol
LogP12.02
Rot. Bonds4

About 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine

2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine (PubChem CID 176794288) has the molecular formula C48H38N2 and a molecular weight of 642.85 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine
PubChem CID176794288
Molecular FormulaC48H38N2
Molecular Weight642.85 g/mol
Exact Mass642.30
IUPAC Name2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C48H38N2/c1-3-10-32(11-4-1)33-18-20-34(21-19-33)44-29-45(50-47(49-44)35-12-5-2-6-13-35)40-16-9-17-42-46(40)41-27-36-14-7-8-15-37(36)28-43(41)48(42)38-23-30-22-31(25-38)26-39(48)24-30/h1-21,27-31,38-39H,22-26H2
InChIKeyPIGHEMCCRSOLTH-UHFFFAOYSA-N
XLogP12.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-[2-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176793720
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'-ylphenyl)naphthalen-1-yl]pyrimidine
CID 176795363
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176794968
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'-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-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-(3-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-2'-yl-1,3,5-triazine
CID 167353491
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine?
The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine (CID 176794288) is 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine.
What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine?
The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc5c4-c4cc6ccccc6cc4C54C5CC6CC(C5)CC4C6)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine?
The InChIKey is PIGHEMCCRSOLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N2/c1-3-10-32(11-4-1)33-18-20-34(21-19-33)44-29-45(50-47(49-44)35-12-5-2-6-13-35)40-16-9-17-42-46(40)41-27-36-14-7-8-15-37(36)28-43(41)48(42)38-23-30-22-31(25-38)26-39(48)24-30/h1-21,27-31,38-39H,22-26H2.
What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine?
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine has a molecular weight of 642.85 g/mol, XLogP of 12.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine is sourced from PubChem (CID 176794288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).