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

C49H34N2 — CID 168780096

IUPAC4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
SMILESCC1(C)c2c(cccc2-c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)c3ccccc23)-c2ccc3ccccc3c21
InChIInChI=1S/C49H34N2/c1-49(2)46-36-18-9-8-14-32(36)25-26-43(46)42-22-12-21-41(47(42)49)39-27-28-40(38-20-11-10-19-37(38)39)45-30-44(50-48(51-45)33-15-4-3-5-16-33)35-24-23-31-13-6-7-17-34(31)29-35/h3-30H,1-2H3
InChIKeyMVIHPDKEJXWXHX-UHFFFAOYSA-N
MW650.83 g/mol
LogP12.91
Rot. Bonds4

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

4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine (PubChem CID 168780096) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
PubChem CID168780096
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
SMILESCC1(C)c2c(cccc2-c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)c3ccccc23)-c2ccc3ccccc3c21
InChIInChI=1S/C49H34N2/c1-49(2)46-36-18-9-8-14-32(36)25-26-43(46)42-22-12-21-41(47(42)49)39-27-28-40(38-20-11-10-19-37(38)39)45-30-44(50-48(51-45)33-15-4-3-5-16-33)35-24-23-31-13-6-7-17-34(31)29-35/h3-30H,1-2H3
InChIKeyMVIHPDKEJXWXHX-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 512.91
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-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168780089
4-[4-[4-(11,11-dimethylbenzo[h]fluoren-1-yl)naphthalen-1-yl]naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 168778651
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9,9-dimethylfluoren-3-yl)-2-phenylpyrimidine
CID 168777891
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-(4-phenylphenyl)pyrimidine
CID 168778841
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 168779171
4-dibenzothiophen-3-yl-6-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779024
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(3-phenylphenyl)pyrimidine
CID 168777291
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(4-naphthalen-2-ylphenyl)-2-phenylpyrimidine
CID 168779099
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-[3-(11,11-dimethylbenzo[a]fluoren-10-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168776629
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168779475
4-[4-(11,11-dimethylbenzo[a]fluoren-9-yl)naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776957

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine (CID 168780096) is 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine is CC1(C)c2c(cccc2-c2ccc(-c3cc(-c4ccc5ccccc5c4)nc(-c4ccccc4)n3)c3ccccc23)-c2ccc3ccccc3c21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?
The InChIKey is MVIHPDKEJXWXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)46-36-18-9-8-14-32(36)25-26-43(46)42-22-12-21-41(47(42)49)39-27-28-40(38-20-11-10-19-37(38)39)45-30-44(50-48(51-45)33-15-4-3-5-16-33)35-24-23-31-13-6-7-17-34(31)29-35/h3-30H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine?
4-[4-(11,11-dimethylbenzo[a]fluoren-10-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine has a molecular weight of 650.83 g/mol, XLogP of 12.91, 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-naphthalen-2-yl-2-phenylpyrimidine is sourced from PubChem (CID 168780096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).