4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine

C53H40N2 — CID 170410128

IUPAC4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
SMILESCC1(C)c2cc(-c3cccc(C4=CC(c5ccc(-c6ccccc6)cc5)NC(c5ccccc5)=N4)c3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C53H40N2/c1-53(2)47-33-41(29-30-45(47)50-46(37-17-8-4-9-18-37)32-42-21-12-13-24-44(42)51(50)53)40-22-14-23-43(31-40)49-34-48(54-52(55-49)39-19-10-5-11-20-39)38-27-25-36(26-28-38)35-15-6-3-7-16-35/h3-34,48H,1-2H3,(H,54,55)
InChIKeyMJLZMGZFKZVKEF-UHFFFAOYSA-N
MW704.92 g/mol
LogP13.28
Rot. Bonds6

About 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine

4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine (PubChem CID 170410128) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine.

Molecular Properties

Compound Name4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
PubChem CID170410128
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC Name4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine
SMILESCC1(C)c2cc(-c3cccc(C4=CC(c5ccc(-c6ccccc6)cc5)NC(c5ccccc5)=N4)c3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21
InChIInChI=1S/C53H40N2/c1-53(2)47-33-41(29-30-45(47)50-46(37-17-8-4-9-18-37)32-42-21-12-13-24-44(42)51(50)53)40-22-14-23-43(31-40)49-34-48(54-52(55-49)39-19-10-5-11-20-39)38-27-25-36(26-28-38)35-15-6-3-7-16-35/h3-34,48H,1-2H3,(H,54,55)
InChIKeyMJLZMGZFKZVKEF-UHFFFAOYSA-N
XLogP13.28
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170410069
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170410125
2-[4-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-4,6-diphenylpyrimidine
CID 170410073
N-[4-(11,11-dimethyl-9-phenylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 170373595
4-(11,11-dimethyl-6-naphthalen-2-ylbenzo[a]fluoren-9-yl)-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 170411210
4-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 165152263
2-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 165152188
2-[4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-4-phenyl-1,2,3,9b-tetrahydro-[1]benzofuro[3,2-d]pyrimidine
CID 170410566
2-benzo[a]anthracen-7-yl-4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-phenyl-1,6-dihydropyrimidine
CID 167252228
4-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-2,6-bis(3-phenylphenyl)pyridine
CID 165152303
2-[3-(11,11-dimethylbenzo[a]fluoren-6-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 165151926
[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-11,11-dimethylbenzo[a]fluoren-9-yl]phosphane
CID 165152031

Frequently Asked Questions

What is the IUPAC name of 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine?
The IUPAC name of 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine (CID 170410128) is 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine.
What is the SMILES notation for 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine?
The canonical SMILES for 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine is CC1(C)c2cc(-c3cccc(C4=CC(c5ccc(-c6ccccc6)cc5)NC(c5ccccc5)=N4)c3)ccc2-c2c(-c3ccccc3)cc3ccccc3c21.
What is the InChIKey of 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine?
The InChIKey is MJLZMGZFKZVKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)47-33-41(29-30-45(47)50-46(37-17-8-4-9-18-37)32-42-21-12-13-24-44(42)51(50)53)40-22-14-23-43(31-40)49-34-48(54-52(55-49)39-19-10-5-11-20-39)38-27-25-36(26-28-38)35-15-6-3-7-16-35/h3-34,48H,1-2H3,(H,54,55).
What are the key properties of 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine?
4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine has a molecular weight of 704.92 g/mol, XLogP of 13.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(11,11-dimethyl-6-phenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-6-(4-phenylphenyl)-1,6-dihydropyrimidine is sourced from PubChem (CID 170410128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).