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

C55H38N2 — CID 168777428

IUPAC2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6ccccc56)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2/c1-55(2)50-33-41(27-28-46(50)49-31-39-16-6-7-17-40(39)32-51(49)55)43-29-30-48(45-21-11-10-20-44(43)45)54-56-52(38-25-23-36(24-26-38)35-13-4-3-5-14-35)34-53(57-54)47-22-12-18-37-15-8-9-19-42(37)47/h3-34H,1-2H3
InChIKeyUOJPYWRYMANSPT-UHFFFAOYSA-N
MW726.92 g/mol
LogP14.58
Rot. Bonds5

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

2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine (PubChem CID 168777428) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
PubChem CID168777428
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6ccccc56)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C55H38N2/c1-55(2)50-33-41(27-28-46(50)49-31-39-16-6-7-17-40(39)32-51(49)55)43-29-30-48(45-21-11-10-20-44(43)45)54-56-52(38-25-23-36(24-26-38)35-13-4-3-5-14-35)34-53(57-54)47-22-12-18-37-15-8-9-19-42(37)47/h3-34H,1-2H3
InChIKeyUOJPYWRYMANSPT-UHFFFAOYSA-N
XLogP14.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 514.58
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]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168779978
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778262
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(2-phenylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 168779406
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168778998
2-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-naphthalen-1-yl-6-phenylpyrimidine
CID 168779131
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779898
4-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778849
2-[4-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168777582
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168779616
2-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168778095
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898

Frequently Asked Questions

What is the IUPAC name of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine (CID 168777428) is 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine is CC1(C)c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6ccccc56)n4)c4ccccc34)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is UOJPYWRYMANSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-55(2)50-33-41(27-28-46(50)49-31-39-16-6-7-17-40(39)32-51(49)55)43-29-30-48(45-21-11-10-20-44(43)45)54-56-52(38-25-23-36(24-26-38)35-13-4-3-5-14-35)34-53(57-54)47-22-12-18-37-15-8-9-19-42(37)47/h3-34H,1-2H3.
What are the key properties of 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine?
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 726.92 g/mol, XLogP of 14.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168777428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).