3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole

C59H41N3 — CID 176794369

IUPAC3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C59H41N3/c1-59(2)51-25-14-24-47(57(51)50-35-42-17-9-10-18-43(42)36-52(50)59)38-27-29-39(30-28-38)53-37-54(61-58(60-53)40-15-5-3-6-16-40)45-20-13-19-41(33-45)44-31-32-56-49(34-44)48-23-11-12-26-55(48)62(56)46-21-7-4-8-22-46/h3-37H,1-2H3
InChIKeyPELAJWLPBKQDIQ-UHFFFAOYSA-N
MW792.00 g/mol
LogP15.37
Rot. Bonds6

About 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole

3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (PubChem CID 176794369) has the molecular formula C59H41N3 and a molecular weight of 792.00 g/mol. Its IUPAC name is 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
PubChem CID176794369
Molecular FormulaC59H41N3
Molecular Weight792.00 g/mol
Exact Mass791.33
IUPAC Name3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C59H41N3/c1-59(2)51-25-14-24-47(57(51)50-35-42-17-9-10-18-43(42)36-52(50)59)38-27-29-39(30-28-38)53-37-54(61-58(60-53)40-15-5-3-6-16-40)45-20-13-19-41(33-45)44-31-32-56-49(34-44)48-23-11-12-26-55(48)62(56)46-21-7-4-8-22-46/h3-37H,1-2H3
InChIKeyPELAJWLPBKQDIQ-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

3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794692
3-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794896
4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794441
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
3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794552
4-[6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794510
9-[4-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 176793487
2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794115
3-[9-[4-[6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158207100
4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole
CID 176793198
3-[4-[6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 67678496

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (CID 176794369) is 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The InChIKey is PELAJWLPBKQDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N3/c1-59(2)51-25-14-24-47(57(51)50-35-42-17-9-10-18-43(42)36-52(50)59)38-27-29-39(30-28-38)53-37-54(61-58(60-53)40-15-5-3-6-16-40)45-20-13-19-41(33-45)44-31-32-56-49(34-44)48-23-11-12-26-55(48)62(56)46-21-7-4-8-22-46/h3-37H,1-2H3.
What are the key properties of 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
3-[3-[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 3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 176794369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).