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

C53H37N3 — CID 176794552

IUPAC3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H37N3/c1-53(2)45-26-15-25-42(51(45)44-30-35-18-9-10-19-36(35)32-46(44)53)48-33-47(54-52(55-48)34-16-5-3-6-17-34)40-23-12-11-22-39(40)37-28-29-50-43(31-37)41-24-13-14-27-49(41)56(50)38-20-7-4-8-21-38/h3-33H,1-2H3
InChIKeyPBZDEAXDILCZDO-UHFFFAOYSA-N
MW715.90 g/mol
LogP13.70
Rot. Bonds5

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

3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (PubChem CID 176794552) has the molecular formula C53H37N3 and a molecular weight of 715.90 g/mol. Its IUPAC name is 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
PubChem CID176794552
Molecular FormulaC53H37N3
Molecular Weight715.90 g/mol
Exact Mass715.30
IUPAC Name3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C53H37N3/c1-53(2)45-26-15-25-42(51(45)44-30-35-18-9-10-19-36(35)32-46(44)53)48-33-47(54-52(55-48)34-16-5-3-6-17-34)40-23-12-11-22-39(40)37-28-29-50-43(31-37)41-24-13-14-27-49(41)56(50)38-20-7-4-8-21-38/h3-33H,1-2H3
InChIKeyPBZDEAXDILCZDO-UHFFFAOYSA-N
XLogP13.70
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.90
LogP ≤ 513.70
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-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794692
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
9-[3-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 176793872
3-[3-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794369
2-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]-9-phenylcarbazole
CID 176794115
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-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]carbazole
CID 176793482
4-[4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 176794441
9-[4-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]carbazole
CID 176794826

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole (CID 176794552) is 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is CC1(C)c2cc3ccccc3cc2-c2c(-c3cc(-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
The InChIKey is PBZDEAXDILCZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37N3/c1-53(2)45-26-15-25-42(51(45)44-30-35-18-9-10-19-36(35)32-46(44)53)48-33-47(54-52(55-48)34-16-5-3-6-17-34)40-23-12-11-22-39(40)37-28-29-50-43(31-37)41-24-13-14-27-49(41)56(50)38-20-7-4-8-21-38/h3-33H,1-2H3.
What are the key properties of 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole?
3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole has a molecular weight of 715.90 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 176794552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).