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

C59H41N3 — CID 176794692

IUPAC3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C59H41N3/c1-59(2)51-29-16-28-48(57(51)50-35-40-19-9-10-20-41(40)36-52(50)59)45-25-11-12-26-46(45)54-37-53(60-58(61-54)38-17-5-3-6-18-38)43-22-15-21-39(33-43)42-31-32-56-49(34-42)47-27-13-14-30-55(47)62(56)44-23-7-4-8-24-44/h3-37H,1-2H3
InChIKeyBCLMCZCJHVSPAE-UHFFFAOYSA-N
MW792.00 g/mol
LogP15.37
Rot. Bonds6

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

3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (PubChem CID 176794692) has the molecular formula C59H41N3 and a molecular weight of 792.00 g/mol. Its IUPAC name is 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
PubChem CID176794692
Molecular FormulaC59H41N3
Molecular Weight792.00 g/mol
Exact Mass791.33
IUPAC Name3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C59H41N3/c1-59(2)51-29-16-28-48(57(51)50-35-40-19-9-10-20-41(40)36-52(50)59)45-25-11-12-26-46(45)54-37-53(60-58(61-54)38-17-5-3-6-18-38)43-22-15-21-39(33-43)42-31-32-56-49(34-42)47-27-13-14-30-55(47)62(56)44-23-7-4-8-24-44/h3-37H,1-2H3
InChIKeyBCLMCZCJHVSPAE-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-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794896
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
2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176793551
2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794115
9-[3-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 176793872
4-[3-[6-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-2-yl]phenyl]-9-phenylcarbazole
CID 176793198
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
4-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176793379
4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794441
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (CID 176794692) is 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3-c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The InChIKey is BCLMCZCJHVSPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H41N3/c1-59(2)51-29-16-28-48(57(51)50-35-40-19-9-10-20-41(40)36-52(50)59)45-25-11-12-26-46(45)54-37-53(60-58(61-54)38-17-5-3-6-18-38)43-22-15-21-39(33-43)42-31-32-56-49(34-42)47-27-13-14-30-55(47)62(56)44-23-7-4-8-24-44/h3-37H,1-2H3.
What are the key properties of 3-[3-[6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
3-[3-[6-[2-(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-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 176794692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).