2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine

C64H48N2 — CID 176793404

IUPAC2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4cccc(-c5ccc(-c6cccc7c6-c6cc8ccccc8cc6C76C7CC8CC(C7)CC6C8)cc5)c4c3)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-13-42(14-4-1)52-20-9-10-21-55(52)61-39-60(65-63(66-61)46-15-5-2-6-16-46)49-30-29-43-19-11-22-53(56(43)37-49)44-25-27-45(28-26-44)54-23-12-24-58-62(54)57-36-47-17-7-8-18-48(47)38-59(57)64(58)50-32-40-31-41(34-50)35-51(64)33-40/h1-30,36-41,50-51H,31-35H2
InChIKeyYZDBTUOZFZUDSF-UHFFFAOYSA-N
MW845.10 g/mol
LogP16.51
Rot. Bonds6

About 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine

2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine (PubChem CID 176793404) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine
PubChem CID176793404
Molecular FormulaC64H48N2
Molecular Weight845.10 g/mol
Exact Mass844.38
IUPAC Name2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4cccc(-c5ccc(-c6cccc7c6-c6cc8ccccc8cc6C76C7CC8CC(C7)CC6C8)cc5)c4c3)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C64H48N2/c1-3-13-42(14-4-1)52-20-9-10-21-55(52)61-39-60(65-63(66-61)46-15-5-2-6-16-46)49-30-29-43-19-11-22-53(56(43)37-49)44-25-27-45(28-26-44)54-23-12-24-58-62(54)57-36-47-17-7-8-18-48(47)38-59(57)64(58)50-32-40-31-41(34-50)35-51(64)33-40/h1-30,36-41,50-51H,31-35H2
InChIKeyYZDBTUOZFZUDSF-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'-ylphenyl)phenyl]pyrimidine
CID 176793720
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'-ylnaphthalen-1-yl)phenyl]pyrimidine
CID 176793774
2-phenyl-4-(4-phenylphenyl)-6-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylpyrimidine
CID 176794288
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-[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
2,4-diphenyl-6-[4-(2-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-1-yl]pyrimidine
CID 176795363
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
4-[8-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-2-yl]-2,6-diphenylpyrimidine
CID 176795041

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine?
The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine (CID 176793404) is 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine?
The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine is c1ccc(-c2nc(-c3ccc4cccc(-c5ccc(-c6cccc7c6-c6cc8ccccc8cc6C76C7CC8CC(C7)CC6C8)cc5)c4c3)cc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine?
The InChIKey is YZDBTUOZFZUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-3-13-42(14-4-1)52-20-9-10-21-55(52)61-39-60(65-63(66-61)46-15-5-2-6-16-46)49-30-29-43-19-11-22-53(56(43)37-49)44-25-27-45(28-26-44)54-23-12-24-58-62(54)57-36-47-17-7-8-18-48(47)38-59(57)64(58)50-32-40-31-41(34-50)35-51(64)33-40/h1-30,36-41,50-51H,31-35H2.
What are the key properties of 2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine?
2-phenyl-4-(2-phenylphenyl)-6-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]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-[8-(4-spiro[adamantane-2,11'-benzo[b]fluorene]-4'-ylphenyl)naphthalen-2-yl]pyrimidine is sourced from PubChem (CID 176793404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).