5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole

C54H39N3 — CID 166945452

IUPAC5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
SMILESCC1(C)C2=C(NC(n3c4ccccc4c4cc5ccccc5cc43)C(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)=N2)c2ccccc21
InChIInChI=1S/C54H39N3/c1-53(2)43-28-14-12-26-40(43)49-51(53)55-50(52(56-49)57-46-31-16-13-24-38(46)42-32-34-18-9-10-19-35(34)33-47(42)57)41-27-17-30-45-48(41)39-25-11-15-29-44(39)54(45,36-20-5-3-6-21-36)37-22-7-4-8-23-37/h3-33,52,56H,1-2H3
InChIKeyXRRSUEZGNGWSPR-UHFFFAOYSA-N
MW729.93 g/mol
LogP12.56
Rot. Bonds4

About 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole

5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole (PubChem CID 166945452) has the molecular formula C54H39N3 and a molecular weight of 729.93 g/mol. Its IUPAC name is 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
PubChem CID166945452
Molecular FormulaC54H39N3
Molecular Weight729.93 g/mol
Exact Mass729.31
IUPAC Name5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
SMILESCC1(C)C2=C(NC(n3c4ccccc4c4cc5ccccc5cc43)C(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)=N2)c2ccccc21
InChIInChI=1S/C54H39N3/c1-53(2)43-28-14-12-26-40(43)49-51(53)55-50(52(56-49)57-46-31-16-13-24-38(46)42-32-34-18-9-10-19-35(34)33-47(42)57)41-27-17-30-45-48(41)39-25-11-15-29-44(39)54(45,36-20-5-3-6-21-36)37-22-7-4-8-23-37/h3-33,52,56H,1-2H3
InChIKeyXRRSUEZGNGWSPR-UHFFFAOYSA-N
XLogP12.56
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-(9,9-dimethylfluoren-3-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146185210
3-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[2,3-b]pyrazine
CID 146391949
2-benzo[b]carbazol-5-yl-4-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 153453065
5-[9,9-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole
CID 146391602
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146391930
2-benzo[b]carbazol-5-yl-3-(9,9-diphenyl-3,4-dihydrofluoren-3-yl)-1,2-dihydro-[1]benzothiolo[2,3-b]pyrazine
CID 166945456
5-[4-(9,9-dimethylfluoren-4-yl)-7-phenylquinazolin-2-yl]benzo[b]carbazole
CID 139361929
4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777628
7-carbazol-9-yl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-2-amine
CID 135193232
5-(4-fluoranthen-3-yl-9,9-dimethyl-1,2-dihydroindeno[2,1-d]pyrimidin-2-yl)benzo[b]carbazole
CID 149213890
N-(9,9-diphenylfluoren-4-yl)-11,11-dimethyl-N-naphthalen-1-ylbenzo[a]fluoren-6-amine
CID 164929497
11,11-diphenyl-5-(3-phenyl-2H-quinoxalin-1-id-2-yl)indeno[1,2-b]carbazole
CID 145085555

Frequently Asked Questions

What is the IUPAC name of 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole?
The IUPAC name of 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole (CID 166945452) is 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole?
The canonical SMILES for 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole is CC1(C)C2=C(NC(n3c4ccccc4c4cc5ccccc5cc43)C(c3cccc4c3-c3ccccc3C4(c3ccccc3)c3ccccc3)=N2)c2ccccc21.
What is the InChIKey of 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole?
The InChIKey is XRRSUEZGNGWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3/c1-53(2)43-28-14-12-26-40(43)49-51(53)55-50(52(56-49)57-46-31-16-13-24-38(46)42-32-34-18-9-10-19-35(34)33-47(42)57)41-27-17-30-45-48(41)39-25-11-15-29-44(39)54(45,36-20-5-3-6-21-36)37-22-7-4-8-23-37/h3-33,52,56H,1-2H3.
What are the key properties of 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole?
5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole has a molecular weight of 729.93 g/mol, XLogP of 12.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-3,4-dihydroindeno[1,2-b]pyrazin-3-yl]benzo[b]carbazole is sourced from PubChem (CID 166945452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).