4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

C46H33N3 — CID 146632009

IUPAC4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5ccccc5)n4)cc3)c2-c2ccc3ccccc3c21
InChIInChI=1S/C46H33N3/c1-46(2)39-16-10-15-36(43(39)38-27-26-30-11-6-7-14-37(30)44(38)46)31-18-20-33(21-19-31)41-29-42(49-45(48-41)35-12-4-3-5-13-35)34-24-22-32(23-25-34)40-17-8-9-28-47-40/h3-29H,1-2H3
InChIKeyJUHLESPKJHCCQV-UHFFFAOYSA-N
MW627.79 g/mol
LogP11.67
Rot. Bonds5

About 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine

4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 146632009) has the molecular formula C46H33N3 and a molecular weight of 627.79 g/mol. Its IUPAC name is 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID146632009
Molecular FormulaC46H33N3
Molecular Weight627.79 g/mol
Exact Mass627.27
IUPAC Name4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
SMILESCC1(C)c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5ccccc5)n4)cc3)c2-c2ccc3ccccc3c21
InChIInChI=1S/C46H33N3/c1-46(2)39-16-10-15-36(43(39)38-27-26-30-11-6-7-14-37(30)44(38)46)31-18-20-33(21-19-31)41-29-42(49-45(48-41)35-12-4-3-5-13-35)34-24-22-32(23-25-34)40-17-8-9-28-47-40/h3-29H,1-2H3
InChIKeyJUHLESPKJHCCQV-UHFFFAOYSA-N
XLogP11.67
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167344555
4-[3-[3-[3-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]phenyl]phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine;2-[3-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
CID 162076322
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168777372
4-[4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 168776985
8-[6-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]quinoline
CID 168776683
4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-6-phenyl-2-(4-pyridin-2-ylphenyl)pyrimidine;4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(6-phenyl-3-pyridinyl)pyrimidine;4-[4-(9,9-diphenylfluoren-4-yl)phenyl]-6-phenyl-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 161174872
4-[3-(7,7-dimethylbenzo[c]fluoren-10-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine
CID 146632178
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632096
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(2-phenylnaphthalen-1-yl)pyrimidine
CID 176795106
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]-2-phenyl-6-(6-phenyl-3-pyridinyl)pyrimidine
CID 146633346
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265
4-(11,11-dimethylbenzo[a]fluoren-9-yl)-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 146632846

Frequently Asked Questions

What is the IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine (CID 146632009) is 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is CC1(C)c2cccc(-c3ccc(-c4cc(-c5ccc(-c6ccccn6)cc5)nc(-c5ccccc5)n4)cc3)c2-c2ccc3ccccc3c21.
What is the InChIKey of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is JUHLESPKJHCCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3/c1-46(2)39-16-10-15-36(43(39)38-27-26-30-11-6-7-14-37(30)44(38)46)31-18-20-33(21-19-31)41-29-42(49-45(48-41)35-12-4-3-5-13-35)34-24-22-32(23-25-34)40-17-8-9-28-47-40/h3-29H,1-2H3.
What are the key properties of 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine?
4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 627.79 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)phenyl]-2-phenyl-6-(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 146632009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).