4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C47H34N2 — CID 168777092

IUPAC4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C47H34N2/c1-47(2)42-20-12-11-19-39(42)40-26-25-35(29-43(40)47)36-27-28-41(38-18-10-9-17-37(36)38)45-30-44(48-46(49-45)34-15-7-4-8-16-34)33-23-21-32(22-24-33)31-13-5-3-6-14-31/h3-30H,1-2H3/i1D3,2D3,9D,10D,11D,12D,17D,18D,19D,20D,25D,26D,27D,28D,29D
InChIKeyHTMXDUMOFDMXGQ-GUTSTNACSA-N
MW645.92 g/mol
LogP12.27
Rot. Bonds7

About 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168777092) has the molecular formula C47H34N2 and a molecular weight of 645.92 g/mol. Its IUPAC name is 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID168777092
Molecular FormulaC47H34N2
Molecular Weight645.92 g/mol
Exact Mass645.39
IUPAC Name4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C47H34N2/c1-47(2)42-20-12-11-19-39(42)40-26-25-35(29-43(40)47)36-27-28-41(38-18-10-9-17-37(36)38)45-30-44(48-46(49-45)34-15-7-4-8-16-34)33-23-21-32(22-24-33)31-13-5-3-6-14-31/h3-30H,1-2H3/i1D3,2D3,9D,10D,11D,12D,17D,18D,19D,20D,25D,26D,27D,28D,29D
InChIKeyHTMXDUMOFDMXGQ-GUTSTNACSA-N
XLogP12.27
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.92
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine with MolForge

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Related Compounds

4-dibenzothiophen-4-yl-2-phenyl-6-[2,3,4,5-tetradeuterio-6-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]phenyl]pyrimidine
CID 171602895
2-phenyl-4-(4-phenylphenyl)-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831337
2-[9,9-dimethyl-7-(1,1,1',3,3,3',4',5',6',7',8'-undecadeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)fluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 176825233
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(2,3,5,6-tetradeuterio-4-phenylphenyl)pyrimidine
CID 168777865
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterio-9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169071482
4-(9,9-diphenylfluoren-2-yl)-6-[4-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)phenyl]-2-phenylpyrimidine
CID 171602172
4-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778832
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 121450738
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-phenyl-4-(4-phenylphenyl)-6-[2,3,5,6-tetradeuterio-4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]pyrimidine
CID 176793932

Frequently Asked Questions

What is the IUPAC name of 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 168777092) is 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c(-c3c([2H])c([2H])c(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c1C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is HTMXDUMOFDMXGQ-GUTSTNACSA-N. The full InChI is InChI=1S/C47H34N2/c1-47(2)42-20-12-11-19-39(42)40-26-25-35(29-43(40)47)36-27-28-41(38-18-10-9-17-37(36)38)45-30-44(48-46(49-45)34-15-7-4-8-16-34)33-23-21-32(22-24-33)31-13-5-3-6-14-31/h3-30H,1-2H3/i1D3,2D3,9D,10D,11D,12D,17D,18D,19D,20D,25D,26D,27D,28D,29D.
What are the key properties of 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 645.92 g/mol, XLogP of 12.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,5,6,7,8-hexadeuterio-4-[1,3,4,5,6,7,8-heptadeuterio-9,9-bis(trideuteriomethyl)fluoren-2-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168777092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).