4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane

C57H43N3 — CID 142569829

IUPAC4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane
SMILESCC.CC1(C)c2cc(-c3cccc4c5cc6ccccc6cc5n(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)c34)ccc2-c2c1ccc1ccccc21
InChIInChI=1S/C55H37N3.C2H6/c1-55(2)47-28-26-35-14-10-11-20-42(35)52(47)45-27-25-40(31-48(45)55)43-21-12-22-44-46-30-38-18-8-9-19-39(38)32-51(46)58(53(43)44)54-56-49(36-15-4-3-5-16-36)33-50(57-54)41-24-23-34-13-6-7-17-37(34)29-41;1-2/h3-33H,1-2H3;1-2H3
InChIKeyCQTWHNWWDACSDI-UHFFFAOYSA-N
MW769.99 g/mol
LogP15.37
Rot. Bonds4

About 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane

4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane (PubChem CID 142569829) has the molecular formula C57H43N3 and a molecular weight of 769.99 g/mol. Its IUPAC name is 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane.

Molecular Properties

Compound Name4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane
PubChem CID142569829
Molecular FormulaC57H43N3
Molecular Weight769.99 g/mol
Exact Mass769.35
IUPAC Name4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane
SMILESCC.CC1(C)c2cc(-c3cccc4c5cc6ccccc6cc5n(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)c34)ccc2-c2c1ccc1ccccc21
InChIInChI=1S/C55H37N3.C2H6/c1-55(2)47-28-26-35-14-10-11-20-42(35)52(47)45-27-25-40(31-48(45)55)43-21-12-22-44-46-30-38-18-8-9-19-39(38)32-51(46)58(53(43)44)54-56-49(36-15-4-3-5-16-36)33-50(57-54)41-24-23-34-13-6-7-17-37(34)29-41;1-2/h3-33H,1-2H3;1-2H3
InChIKeyCQTWHNWWDACSDI-UHFFFAOYSA-N
XLogP15.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 142570065
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)benzo[b]carbazol-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142571900
1-(7,7-dimethylbenzo[g]fluoren-9-yl)-6-phenyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 142569637
2-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168779793
1-(7,7-dimethylbenzo[c]fluoren-10-yl)-9-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)carbazole
CID 142571330
2-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]-4-(2-naphthalen-2-ylphenyl)-6-phenylpyrimidine
CID 168776669
2-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 90276293
4-(9,9-dimethylfluoren-2-yl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzo[b]carbazole
CID 142572202
8-(7,7-dimethylbenzo[g]fluoren-9-yl)-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 142571600
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 129312019
2-[4-[4-(7,7-dimethylbenzo[g]fluoren-9-yl)naphthalen-1-yl]naphthalen-1-yl]-4,6-diphenylpyrimidine
CID 168777892
2-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-4,6-dinaphthalen-2-ylpyrimidine
CID 176793607

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane?
The IUPAC name of 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane (CID 142569829) is 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane.
What is the SMILES notation for 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane?
The canonical SMILES for 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane is CC.CC1(C)c2cc(-c3cccc4c5cc6ccccc6cc5n(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)c34)ccc2-c2c1ccc1ccccc21.
What is the InChIKey of 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane?
The InChIKey is CQTWHNWWDACSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3.C2H6/c1-55(2)47-28-26-35-14-10-11-20-42(35)52(47)45-27-25-40(31-48(45)55)43-21-12-22-44-46-30-38-18-8-9-19-39(38)32-51(46)58(53(43)44)54-56-49(36-15-4-3-5-16-36)33-50(57-54)41-24-23-34-13-6-7-17-37(34)29-41;1-2/h3-33H,1-2H3;1-2H3.
What are the key properties of 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane?
4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane has a molecular weight of 769.99 g/mol, XLogP of 15.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethylbenzo[g]fluoren-9-yl)-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)benzo[b]carbazole;ethane is sourced from PubChem (CID 142569829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).