2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole

C57H39N3 — CID 176794115

IUPAC2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C57H39N3/c1-57(2)49-26-15-25-47(55(49)48-32-37-18-9-10-19-38(37)33-50(48)57)43-30-31-44(42-23-12-11-22-41(42)43)52-35-51(58-56(59-52)36-16-5-3-6-17-36)39-28-29-46-45-24-13-14-27-53(45)60(54(46)34-39)40-20-7-4-8-21-40/h3-35H,1-2H3
InChIKeyABBBSQKXGSDPDN-UHFFFAOYSA-N
MW765.96 g/mol
LogP14.85
Rot. Bonds5

About 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole

2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole (PubChem CID 176794115) has the molecular formula C57H39N3 and a molecular weight of 765.96 g/mol. Its IUPAC name is 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
PubChem CID176794115
Molecular FormulaC57H39N3
Molecular Weight765.96 g/mol
Exact Mass765.31
IUPAC Name2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C57H39N3/c1-57(2)49-26-15-25-47(55(49)48-32-37-18-9-10-19-38(37)33-50(48)57)43-30-31-44(42-23-12-11-22-41(42)43)52-35-51(58-56(59-52)36-16-5-3-6-17-36)39-28-29-46-45-24-13-14-27-53(45)60(54(46)34-39)40-20-7-4-8-21-40/h3-35H,1-2H3
InChIKeyABBBSQKXGSDPDN-UHFFFAOYSA-N
XLogP14.85
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.96
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176793551
3-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794896
3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794692
9-[4-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 176793487
4-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176793379
3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794369
3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794552
9-[3-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 176793872
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 176793652
4-[6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794510
4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794441
4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole
CID 176793198

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole?
The IUPAC name of 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole (CID 176794115) is 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole.
What is the SMILES notation for 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole?
The canonical SMILES for 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole?
The InChIKey is ABBBSQKXGSDPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3/c1-57(2)49-26-15-25-47(55(49)48-32-37-18-9-10-19-38(37)33-50(48)57)43-30-31-44(42-23-12-11-22-41(42)43)52-35-51(58-56(59-52)36-16-5-3-6-17-36)39-28-29-46-45-24-13-14-27-53(45)60(54(46)34-39)40-20-7-4-8-21-40/h3-35H,1-2H3.
What are the key properties of 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole?
2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole has a molecular weight of 765.96 g/mol, XLogP of 14.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 176794115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).