2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole

C44H31N5 — CID 138463181

IUPAC2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21
InChIInChI=1S/C44H31N5/c1-44(2)34-21-10-9-18-32(34)33-20-13-19-31(41(33)44)30-24-25-39-40(26-30)48-38-23-12-11-22-35(38)47-43(48)49(39)42-45-36(28-14-5-3-6-15-28)27-37(46-42)29-16-7-4-8-17-29/h3-27H,1-2H3
InChIKeyHZDWUNMNNFVHIV-UHFFFAOYSA-N
MW629.77 g/mol
LogP10.53
Rot. Bonds4

About 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole

2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 138463181) has the molecular formula C44H31N5 and a molecular weight of 629.77 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole
PubChem CID138463181
Molecular FormulaC44H31N5
Molecular Weight629.77 g/mol
Exact Mass629.26
IUPAC Name2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole
SMILESCC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21
InChIInChI=1S/C44H31N5/c1-44(2)34-21-10-9-18-32(34)33-20-13-19-31(41(33)44)30-24-25-39-40(26-30)48-38-23-12-11-22-35(38)47-43(48)49(39)42-45-36(28-14-5-3-6-15-28)27-37(46-42)29-16-7-4-8-17-29/h3-27H,1-2H3
InChIKeyHZDWUNMNNFVHIV-UHFFFAOYSA-N
XLogP10.53
TPSA48.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.77
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 138463113
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080
14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethyl-14,16,23-triazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene;10-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-10,14,16,23-tetrazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,15,17,19,21-decaene
CID 145321640
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 138463102
4-[4-[3-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 167344597
1-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4,6-diphenylpyrimidin-2-yl)carbazole
CID 129312019
2-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167344623
2-(3,5-diphenylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)benzimidazolo[1,2-a]benzimidazole
CID 138463116
5-(4,6-diphenylpyrimidin-2-yl)-7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazole
CID 90226957
N-[4-[4-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 139479683
12-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[2,3-a]carbazole;11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole;11-phenyl-12-[4-(1-phenylbenzimidazol-2-yl)phenyl]indolo[2,3-a]carbazole
CID 160948499
5-[10-(4,6-diphenylpyrimidin-2-yl)indolo[1,2-a]benzimidazol-7-yl]benzimidazolo[1,2-a]benzimidazole
CID 139407569

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole (CID 138463181) is 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole is CC1(C)c2ccccc2-c2cccc(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c21.
What is the InChIKey of 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole?
The InChIKey is HZDWUNMNNFVHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N5/c1-44(2)34-21-10-9-18-32(34)33-20-13-19-31(41(33)44)30-24-25-39-40(26-30)48-38-23-12-11-22-35(38)47-43(48)49(39)42-45-36(28-14-5-3-6-15-28)27-37(46-42)29-16-7-4-8-17-29/h3-27H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole?
2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 629.77 g/mol, XLogP of 10.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-1-yl)-5-(4,6-diphenylpyrimidin-2-yl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 138463181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).