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

C58H44N2 — CID 176794968

IUPAC2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4c(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)ccc5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H44N2/c1-3-13-39(14-4-1)53-35-54(60-57(59-53)42-15-5-2-6-16-42)40-22-24-41(25-23-40)55-47-19-10-9-12-38(47)26-27-49(55)48-20-11-21-51-56(48)50-33-43-17-7-8-18-44(43)34-52(50)58(51)45-29-36-28-37(31-45)32-46(58)30-36/h1-27,33-37,45-46H,28-32H2
InChIKeyGFBLTDBOCSZTCL-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'-ylnaphthalen-1-yl)phenyl]pyrimidine

2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine (PubChem CID 176794968) 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'-ylnaphthalen-1-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine
PubChem CID176794968
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'-ylnaphthalen-1-yl)phenyl]pyrimidine
SMILESc1ccc(-c2cc(-c3ccc(-c4c(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)ccc5ccccc45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C58H44N2/c1-3-13-39(14-4-1)53-35-54(60-57(59-53)42-15-5-2-6-16-42)40-22-24-41(25-23-40)55-47-19-10-9-12-38(47)26-27-49(55)48-20-11-21-51-56(48)50-33-43-17-7-8-18-44(43)34-52(50)58(51)45-29-36-28-37(31-45)32-46(58)30-36/h1-27,33-37,45-46H,28-32H2
InChIKeyGFBLTDBOCSZTCL-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

2,4-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-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-(3-phenylphenyl)-6-[4-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)phenyl]pyrimidine
CID 176794675
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-(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-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 176794028
2-phenyl-4-(2-phenylphenyl)-6-[10-(3-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)anthracen-9-yl]pyrimidine
CID 176794594
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-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The IUPAC name of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine (CID 176794968) is 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The canonical SMILES for 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4c(-c5cccc6c5-c5cc7ccccc7cc5C65C6CC7CC(C6)CC5C7)ccc5ccccc45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
The InChIKey is GFBLTDBOCSZTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2/c1-3-13-39(14-4-1)53-35-54(60-57(59-53)42-15-5-2-6-16-42)40-22-24-41(25-23-40)55-47-19-10-9-12-38(47)26-27-49(55)48-20-11-21-51-56(48)50-33-43-17-7-8-18-44(43)34-52(50)58(51)45-29-36-28-37(31-45)32-46(58)30-36/h1-27,33-37,45-46H,28-32H2.
What are the key properties of 2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]pyrimidine?
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylnaphthalen-1-yl)phenyl]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'-ylnaphthalen-1-yl)phenyl]pyrimidine is sourced from PubChem (CID 176794968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).