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

C52H40N2 — CID 176795228

IUPAC2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3-c3cccc4c3-c3cc5ccccc5cc3C43C4CC5CC(C4)CC3C5)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H40N2/c1-3-13-35(14-4-1)47-31-48(54-51(53-47)36-15-5-2-6-16-36)42-23-22-34-12-9-10-19-41(34)49(42)43-20-11-21-45-50(43)44-29-37-17-7-8-18-38(37)30-46(44)52(45)39-25-32-24-33(27-39)28-40(52)26-32/h1-23,29-33,39-40H,24-28H2
InChIKeyKNYWWHZECPQPOT-UHFFFAOYSA-N
MW692.91 g/mol
LogP13.17
Rot. Bonds4

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

2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine (PubChem CID 176795228) has the molecular formula C52H40N2 and a molecular weight of 692.91 g/mol. Its IUPAC name is 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine
PubChem CID176795228
Molecular FormulaC52H40N2
Molecular Weight692.91 g/mol
Exact Mass692.32
IUPAC Name2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine
SMILESc1ccc(-c2cc(-c3ccc4ccccc4c3-c3cccc4c3-c3cc5ccccc5cc3C43C4CC5CC(C4)CC3C5)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C52H40N2/c1-3-13-35(14-4-1)47-31-48(54-51(53-47)36-15-5-2-6-16-36)42-23-22-34-12-9-10-19-41(34)49(42)43-20-11-21-45-50(43)44-29-37-17-7-8-18-38(37)30-46(44)52(45)39-25-32-24-33(27-39)28-40(52)26-32/h1-23,29-33,39-40H,24-28H2
InChIKeyKNYWWHZECPQPOT-UHFFFAOYSA-N
XLogP13.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176794968
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
CID 176795363
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'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176793774
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-[3-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176795139
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
4'-(10-naphthalen-1-ylanthracen-9-yl)spiro[adamantane-2,11'-benzo[b]fluorene]
CID 168808869
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 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine?
The IUPAC name of 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine (CID 176795228) is 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine is c1ccc(-c2cc(-c3ccc4ccccc4c3-c3cccc4c3-c3cc5ccccc5cc3C43C4CC5CC(C4)CC3C5)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine?
The InChIKey is KNYWWHZECPQPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2/c1-3-13-35(14-4-1)47-31-48(54-51(53-47)36-15-5-2-6-16-36)42-23-22-34-12-9-10-19-41(34)49(42)43-20-11-21-45-50(43)44-29-37-17-7-8-18-38(37)30-46(44)52(45)39-25-32-24-33(27-39)28-40(52)26-32/h1-23,29-33,39-40H,24-28H2.
What are the key properties of 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine?
2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine has a molecular weight of 692.91 g/mol, XLogP of 13.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-(1-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 176795228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).