4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine

C57H40N2 — CID 168779898

IUPAC4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C57H40N2/c1-57(2)52-35-44(28-29-49(52)51-33-42-18-9-10-19-43(42)34-53(51)57)46-30-31-50(48-23-12-11-22-47(46)48)55-36-54(45-21-13-20-41(32-45)38-16-7-4-8-17-38)58-56(59-55)40-26-24-39(25-27-40)37-14-5-3-6-15-37/h3-36H,1-2H3
InChIKeyQTJOEZDESCOXHO-UHFFFAOYSA-N
MW752.96 g/mol
LogP15.09
Rot. Bonds6

About 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine (PubChem CID 168779898) has the molecular formula C57H40N2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
PubChem CID168779898
Molecular FormulaC57H40N2
Molecular Weight752.96 g/mol
Exact Mass752.32
IUPAC Name4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C57H40N2/c1-57(2)52-35-44(28-29-49(52)51-33-42-18-9-10-19-43(42)34-53(51)57)46-30-31-50(48-23-12-11-22-47(46)48)55-36-54(45-21-13-20-41(32-45)38-16-7-4-8-17-38)58-56(59-55)40-26-24-39(25-27-40)37-14-5-3-6-15-37/h3-36H,1-2H3
InChIKeyQTJOEZDESCOXHO-UHFFFAOYSA-N
XLogP15.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 515.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778849
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168779978
4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168777122
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262
4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 168778157
2-[3-[3-[6-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 154614028
4-[4-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 176795306
4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777678
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-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779834
4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 168777849
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168779638

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine (CID 168779898) is 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine is CC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccc(-c6ccccc6)cc5)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
The InChIKey is QTJOEZDESCOXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2/c1-57(2)52-35-44(28-29-49(52)51-33-42-18-9-10-19-43(42)34-53(51)57)46-30-31-50(48-23-12-11-22-47(46)48)55-36-54(45-21-13-20-41(32-45)38-16-7-4-8-17-38)58-56(59-55)40-26-24-39(25-27-40)37-14-5-3-6-15-37/h3-36H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine?
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine has a molecular weight of 752.96 g/mol, XLogP of 15.09, 6 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[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168779898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).