4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine

C54H40N2 — CID 168777891

IUPAC4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5cccc6c5C(C)(C)c5c-6ccc6ccccc56)c5ccccc45)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C54H40N2/c1-53(2)46-24-13-12-21-40(46)45-31-35(26-30-47(45)53)48-32-49(56-52(55-48)34-16-6-5-7-17-34)41-29-28-39(37-19-10-11-20-38(37)41)42-22-14-23-43-44-27-25-33-15-8-9-18-36(33)50(44)54(3,4)51(42)43/h5-32H,1-4H3
InChIKeyHKSPLZBRKBGYHO-UHFFFAOYSA-N
MW716.93 g/mol
LogP14.06
Rot. Bonds4

About 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine

4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine (PubChem CID 168777891) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
PubChem CID168777891
Molecular FormulaC54H40N2
Molecular Weight716.93 g/mol
Exact Mass716.32
IUPAC Name4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5cccc6c5C(C)(C)c5c-6ccc6ccccc56)c5ccccc45)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C54H40N2/c1-53(2)46-24-13-12-21-40(46)45-31-35(26-30-47(45)53)48-32-49(56-52(55-48)34-16-6-5-7-17-34)41-29-28-39(37-19-10-11-20-38(37)41)42-22-14-23-43-44-27-25-33-15-8-9-18-36(33)50(44)54(3,4)51(42)43/h5-32H,1-4H3
InChIKeyHKSPLZBRKBGYHO-UHFFFAOYSA-N
XLogP14.06
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.93
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-3-yl)-2-phenylpyrimidine
CID 168778886
4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776932
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779261
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168780096
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168780089
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 168779171
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777562
2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidine
CID 168777752
2-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-4-(9,9-diphenylfluoren-3-yl)-6-phenylpyrimidine
CID 168778106
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777667
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779800
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-1-yl)-2-phenylpyrimidine
CID 168779125

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine (CID 168777891) is 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3cc(-c4ccc(-c5cccc6c5C(C)(C)c5c-6ccc6ccccc56)c5ccccc45)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine?
The InChIKey is HKSPLZBRKBGYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-53(2)46-24-13-12-21-40(46)45-31-35(26-30-47(45)53)48-32-49(56-52(55-48)34-16-6-5-7-17-34)41-29-28-39(37-19-10-11-20-38(37)41)42-22-14-23-43-44-27-25-33-15-8-9-18-36(33)50(44)54(3,4)51(42)43/h5-32H,1-4H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine?
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine has a molecular weight of 716.93 g/mol, XLogP of 14.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine is sourced from PubChem (CID 168777891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).