4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine

C53H38N2 — CID 176794885

IUPAC4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H38N2/c1-53(2)47-24-14-23-44(51(47)46-32-40-21-12-13-22-41(40)33-48(46)53)50-34-49(54-52(55-50)39-19-10-5-11-20-39)38-27-25-35(26-28-38)42-29-30-43(36-15-6-3-7-16-36)45(31-42)37-17-8-4-9-18-37/h3-34H,1-2H3
InChIKeyGJQLMZQXUBDMMJ-UHFFFAOYSA-N
MW702.90 g/mol
LogP13.94
Rot. Bonds6

About 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine

4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine (PubChem CID 176794885) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
PubChem CID176794885
Molecular FormulaC53H38N2
Molecular Weight702.90 g/mol
Exact Mass702.30
IUPAC Name4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H38N2/c1-53(2)47-24-14-23-44(51(47)46-32-40-21-12-13-22-41(40)33-48(46)53)50-34-49(54-52(55-50)39-19-10-5-11-20-39)38-27-25-35(26-28-38)42-29-30-43(36-15-6-3-7-16-36)45(31-42)37-17-8-4-9-18-37/h3-34H,1-2H3
InChIKeyGJQLMZQXUBDMMJ-UHFFFAOYSA-N
XLogP13.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-[2-(4-phenylphenyl)phenyl]pyrimidine
CID 176795039
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[6-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-2-phenylpyrimidine
CID 176793584
2-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-4,6-bis(4-phenylphenyl)pyrimidine
CID 176794554
4-[3-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176793990
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(3-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 176794774
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]naphthalen-1-yl]-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 168778780
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[2-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 176793199
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[6-(9,9'-spirobi[fluorene]-2-yl)naphthalen-2-yl]pyrimidine
CID 176793263
4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176794265

Frequently Asked Questions

What is the IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine (CID 176794885) is 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccc(-c5ccc(-c6ccccc6)c(-c6ccccc6)c5)cc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine?
The InChIKey is GJQLMZQXUBDMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2/c1-53(2)47-24-14-23-44(51(47)46-32-40-21-12-13-22-41(40)33-48(46)53)50-34-49(54-52(55-50)39-19-10-5-11-20-39)38-27-25-35(26-28-38)42-29-30-43(36-15-6-3-7-16-36)45(31-42)37-17-8-4-9-18-37/h3-34H,1-2H3.
What are the key properties of 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine?
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine has a molecular weight of 702.90 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(3,4-diphenylphenyl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176794885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).