4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine

C61H42N2 — CID 168776932

IUPAC4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7cccc8ccccc78)c6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)ccc21
InChIInChI=1S/C61H42N2/c1-61(2)56-29-13-12-27-53(56)55-37-42(30-35-57(55)61)46-31-32-51(48-24-9-8-23-47(46)48)52-33-34-54(50-26-11-10-25-49(50)52)59-38-58(62-60(63-59)40-17-4-3-5-18-40)43-21-14-20-41(36-43)45-28-15-19-39-16-6-7-22-44(39)45/h3-38H,1-2H3
InChIKeyLUTGYRBFNMPUBH-UHFFFAOYSA-N
MW803.02 g/mol
LogP16.24
Rot. Bonds6

About 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine

4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine (PubChem CID 168776932) has the molecular formula C61H42N2 and a molecular weight of 803.02 g/mol. Its IUPAC name is 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
PubChem CID168776932
Molecular FormulaC61H42N2
Molecular Weight803.02 g/mol
Exact Mass802.33
IUPAC Name4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7cccc8ccccc78)c6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)ccc21
InChIInChI=1S/C61H42N2/c1-61(2)56-29-13-12-27-53(56)55-37-42(30-35-57(55)61)46-31-32-51(48-24-9-8-23-47(46)48)52-33-34-54(50-26-11-10-25-49(50)52)59-38-58(62-60(63-59)40-17-4-3-5-18-40)43-21-14-20-41(36-43)45-28-15-19-39-16-6-7-22-44(39)45/h3-38H,1-2H3
InChIKeyLUTGYRBFNMPUBH-UHFFFAOYSA-N
XLogP16.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 516.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779261
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777562
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779800
4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777678
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777667
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779616
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
CID 168777891
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168778428
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine
CID 168778323
4-[4-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]-5-phenylphenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779277
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779038

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine (CID 168776932) is 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4ccc(-c5cc(-c6cccc(-c7cccc8ccccc78)c6)nc(-c6ccccc6)n5)c5ccccc45)c4ccccc34)ccc21.
What is the InChIKey of 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
The InChIKey is LUTGYRBFNMPUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2/c1-61(2)56-29-13-12-27-53(56)55-37-42(30-35-57(55)61)46-31-32-51(48-24-9-8-23-47(46)48)52-33-34-54(50-26-11-10-25-49(50)52)59-38-58(62-60(63-59)40-17-4-3-5-18-40)43-21-14-20-41(36-43)45-28-15-19-39-16-6-7-22-44(39)45/h3-38H,1-2H3.
What are the key properties of 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine?
4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine has a molecular weight of 803.02 g/mol, XLogP of 16.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine is sourced from PubChem (CID 168776932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).