3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline

C54H37N3 — CID 176793650

IUPAC3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5cnc6ccccc6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C54H37N3/c1-54(2)47-25-14-24-45(52(47)46-30-35-17-6-7-18-36(35)31-48(46)54)42-27-28-44(41-22-11-10-21-40(41)42)51-32-50(56-53(57-51)34-15-4-3-5-16-34)43-23-12-9-20-39(43)38-29-37-19-8-13-26-49(37)55-33-38/h3-33H,1-2H3
InChIKeyXEXGBDSKGJJOBI-UHFFFAOYSA-N
MW727.91 g/mol
LogP13.97
Rot. Bonds5

About 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline

3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (PubChem CID 176793650) has the molecular formula C54H37N3 and a molecular weight of 727.91 g/mol. Its IUPAC name is 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

Compound Name3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
PubChem CID176793650
Molecular FormulaC54H37N3
Molecular Weight727.91 g/mol
Exact Mass727.30
IUPAC Name3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5cnc6ccccc6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C54H37N3/c1-54(2)47-25-14-24-45(52(47)46-30-35-17-6-7-18-36(35)31-48(46)54)42-27-28-44(41-22-11-10-21-40(41)42)51-32-50(56-53(57-51)34-15-4-3-5-16-34)43-23-12-9-20-39(43)38-29-37-19-8-13-26-49(37)55-33-38/h3-33H,1-2H3
InChIKeyXEXGBDSKGJJOBI-UHFFFAOYSA-N
XLogP13.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.91
LogP ≤ 513.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 176794007
3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 176793641
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenylpyrimidine
CID 176795302
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(1-phenylnaphthalen-2-yl)naphthalen-1-yl]pyrimidine
CID 176794045
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenyl-6-pyridin-4-ylpyrimidine
CID 176795380
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-1-yl)-2-phenylpyrimidine
CID 176794588
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)pyrimidine
CID 176793790
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-[4-(9-methyl-9-phenylfluoren-1-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176794046
6-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]quinoline
CID 176794277
4-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793512

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
The IUPAC name of 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline (CID 176793650) is 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline.
What is the SMILES notation for 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
The canonical SMILES for 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccccc5-c5cnc6ccccc6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
The InChIKey is XEXGBDSKGJJOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3/c1-54(2)47-25-14-24-45(52(47)46-30-35-17-6-7-18-36(35)31-48(46)54)42-27-28-44(41-22-11-10-21-40(41)42)51-32-50(56-53(57-51)34-15-4-3-5-16-34)43-23-12-9-20-39(43)38-29-37-19-8-13-26-49(37)55-33-38/h3-33H,1-2H3.
What are the key properties of 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline?
3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline has a molecular weight of 727.91 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 176793650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).