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

C59H41N3 — CID 176794441

IUPAC4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C59H41N3/c1-59(2)50-24-13-22-46(56(50)49-35-43-17-9-10-18-44(43)36-51(49)59)38-27-31-40(32-28-38)52-37-53(61-58(60-52)42-15-5-3-6-16-42)41-33-29-39(30-34-41)47-23-14-26-55-57(47)48-21-11-12-25-54(48)62(55)45-19-7-4-8-20-45/h3-37H,1-2H3
InChIKeyGMKXKISKXJUIKA-UHFFFAOYSA-N
MW792.00 g/mol
LogP15.37
Rot. Bonds6

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

4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (PubChem CID 176794441) has the molecular formula C59H41N3 and a molecular weight of 792.00 g/mol. Its IUPAC name is 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
PubChem CID176794441
Molecular FormulaC59H41N3
Molecular Weight792.00 g/mol
Exact Mass791.33
IUPAC Name4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C59H41N3/c1-59(2)50-24-13-22-46(56(50)49-35-43-17-9-10-18-44(43)36-51(49)59)38-27-31-40(32-28-38)52-37-53(61-58(60-52)42-15-5-3-6-16-42)41-33-29-39(30-34-41)47-23-14-26-55-57(47)48-21-11-12-25-54(48)62(55)45-19-7-4-8-20-45/h3-37H,1-2H3
InChIKeyGMKXKISKXJUIKA-UHFFFAOYSA-N
XLogP15.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.00
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794510
3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794369
4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole
CID 176793198
4-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176793379
3-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794896
9-[3-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 176793872
2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176793551
9-[4-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 176793487
3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794552
3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794692
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (CID 176794441) is 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5ccc(-c6cccc7c6c6ccccc6n7-c6ccccc6)cc5)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The InChIKey is GMKXKISKXJUIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N3/c1-59(2)50-24-13-22-46(56(50)49-35-43-17-9-10-18-44(43)36-51(49)59)38-27-31-40(32-28-38)52-37-53(61-58(60-52)42-15-5-3-6-16-42)41-33-29-39(30-34-41)47-23-14-26-55-57(47)48-21-11-12-25-54(48)62(55)45-19-7-4-8-20-45/h3-37H,1-2H3.
What are the key properties of 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole has a molecular weight of 792.00 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 176794441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).