5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole

C54H35N3 — CID 146391930

IUPAC5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-n3c4ccccc4c4cc5ccccc5cc43)c21
InChIInChI=1S/C54H35N3/c1-53(2)41-24-10-8-22-38(41)50-49(53)52(57-46-29-14-9-20-36(46)40-30-32-16-3-4-17-33(32)31-47(40)57)56-51(55-50)39-23-15-28-45-48(39)37-21-7-13-27-44(37)54(45)42-25-11-5-18-34(42)35-19-6-12-26-43(35)54/h3-31H,1-2H3
InChIKeyBUXXUJITALCSST-UHFFFAOYSA-N
MW725.90 g/mol
LogP13.04
Rot. Bonds2

About 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole

5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole (PubChem CID 146391930) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
PubChem CID146391930
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC Name5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
SMILESCC1(C)c2ccccc2-c2nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-n3c4ccccc4c4cc5ccccc5cc43)c21
InChIInChI=1S/C54H35N3/c1-53(2)41-24-10-8-22-38(41)50-49(53)52(57-46-29-14-9-20-36(46)40-30-32-16-3-4-17-33(32)31-47(40)57)56-51(55-50)39-23-15-28-45-48(39)37-21-7-13-27-44(37)54(45)42-25-11-5-18-34(42)35-19-6-12-26-43(35)54/h3-31H,1-2H3
InChIKeyBUXXUJITALCSST-UHFFFAOYSA-N
XLogP13.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 146181776
5-[2-(4-isocyanophenyl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole
CID 153453081
12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 146392053
4-benzo[b]carbazol-5-yl-2-(9,9'-spirobi[fluorene]-4'-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 146392119
4-benzo[b]carbazol-5-yl-2-(9,9-dimethylfluoren-4-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391902
5-[3-(9,9-dimethylfluoren-4-yl)-6,7-diphenylquinoxalin-2-yl]benzo[b]carbazole
CID 139361909
9-[4-[4-(9,9-dimethylfluoren-4-yl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 90059498
4-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-3-yl)-[1]benzofuro[2,3-d]pyrimidine;4-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzofuro[3,2-d]pyrimidine;4-benzo[b]carbazol-5-yl-2-(9,9-diphenylfluoren-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;5-[2-(9,9-diphenylfluoren-4-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole;methane
CID 160818267
12-(9,9-dimethyl-2-phenanthren-9-ylindeno[2,1-d]pyrimidin-4-yl)-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 146391760
7-[2-(9,9'-spirobi[fluorene]-4'-yl)quinazolin-4-yl]-[1]benzofuro[2,3-b]carbazole
CID 126536578
9-[2-(9,9-dimethylfluoren-4-yl)quinazolin-4-yl]-3-naphthalen-2-ylcarbazole
CID 126537282

Frequently Asked Questions

What is the IUPAC name of 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
The IUPAC name of 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole (CID 146391930) is 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole.
What is the SMILES notation for 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
The canonical SMILES for 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole is CC1(C)c2ccccc2-c2nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)nc(-n3c4ccccc4c4cc5ccccc5cc43)c21.
What is the InChIKey of 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
The InChIKey is BUXXUJITALCSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-53(2)41-24-10-8-22-38(41)50-49(53)52(57-46-29-14-9-20-36(46)40-30-32-16-3-4-17-33(32)31-47(40)57)56-51(55-50)39-23-15-28-45-48(39)37-21-7-13-27-44(37)54(45)42-25-11-5-18-34(42)35-19-6-12-26-43(35)54/h3-31H,1-2H3.
What are the key properties of 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole?
5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole has a molecular weight of 725.90 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5,5-dimethyl-2-(9,9'-spirobi[fluorene]-4'-yl)indeno[1,2-d]pyrimidin-4-yl]benzo[b]carbazole is sourced from PubChem (CID 146391930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).