4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine

C51H34N2 — CID 168777546

IUPAC4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine
SMILES[2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccccc3-c3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cccc32)c([2H])c1[2H]
InChIInChI=1S/C51H34N2/c1-5-18-35(19-6-1)47-34-48(53-50(52-47)36-20-7-2-8-21-36)42-33-32-41(39-26-13-14-27-40(39)42)43-29-17-31-46-49(43)44-28-15-16-30-45(44)51(46,37-22-9-3-10-23-37)38-24-11-4-12-25-38/h1-34H/i3D,4D,9D,10D,11D,12D,22D,23D,24D,25D
InChIKeyZNDZKHOVEJQDHO-NBRIYVCPSA-N
MW684.91 g/mol
LogP12.66
Rot. Bonds6

About 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine

4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine (PubChem CID 168777546) has the molecular formula C51H34N2 and a molecular weight of 684.91 g/mol. Its IUPAC name is 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine
PubChem CID168777546
Molecular FormulaC51H34N2
Molecular Weight684.91 g/mol
Exact Mass684.33
IUPAC Name4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine
SMILES[2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccccc3-c3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cccc32)c([2H])c1[2H]
InChIInChI=1S/C51H34N2/c1-5-18-35(19-6-1)47-34-48(53-50(52-47)36-20-7-2-8-21-36)42-33-32-41(39-26-13-14-27-40(39)42)43-29-17-31-46-49(43)44-28-15-16-30-45(44)51(46,37-22-9-3-10-23-37)38-24-11-4-12-25-38/h1-34H/i3D,4D,9D,10D,11D,12D,22D,23D,24D,25D
InChIKeyZNDZKHOVEJQDHO-NBRIYVCPSA-N
XLogP12.66
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.91
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168779870
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168779478
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-triphenylen-2-ylpyrimidine
CID 168777472
2-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168776711
4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777628
4-[4-(9,9-diphenylfluoren-4-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779837
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776798
4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 153302478
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168777720
4-[6-(9,9-diphenylfluoren-4-yl)naphthalen-2-yl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 176632731
4-[4-[3-(9,9-diphenylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168776635
4-[4-(7,7-diphenylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168779543

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine (CID 168777546) is 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine is [2H]c1c([2H])c([2H])c(C2(c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3ccccc3-c3c(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c5ccccc45)cccc32)c([2H])c1[2H].
What is the InChIKey of 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine?
The InChIKey is ZNDZKHOVEJQDHO-NBRIYVCPSA-N. The full InChI is InChI=1S/C51H34N2/c1-5-18-35(19-6-1)47-34-48(53-50(52-47)36-20-7-2-8-21-36)42-33-32-41(39-26-13-14-27-40(39)42)43-29-17-31-46-49(43)44-28-15-16-30-45(44)51(46,37-22-9-3-10-23-37)38-24-11-4-12-25-38/h1-34H/i3D,4D,9D,10D,11D,12D,22D,23D,24D,25D.
What are the key properties of 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine?
4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine has a molecular weight of 684.91 g/mol, XLogP of 12.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-4-yl]naphthalen-1-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 168777546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).