2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole

C47H29N5 — CID 118688255

IUPAC2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-n3c(-c4ccccc4)nc4ccccc43)n2)cc1
InChIInChI=1S/C47H29N5/c1-3-15-30(16-4-1)43-49-44(51-46(50-43)52-42-26-14-13-25-41(42)48-45(52)31-17-5-2-6-18-31)32-27-28-36-35-21-9-12-24-39(35)47(40(36)29-32)37-22-10-7-19-33(37)34-20-8-11-23-38(34)47/h1-29H
InChIKeyKESTUYZXIZPXEJ-UHFFFAOYSA-N
MW663.78 g/mol
LogP10.56
Rot. Bonds4

About 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole

2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole (PubChem CID 118688255) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole.

Molecular Properties

Compound Name2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole
PubChem CID118688255
Molecular FormulaC47H29N5
Molecular Weight663.78 g/mol
Exact Mass663.24
IUPAC Name2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole
SMILESc1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-n3c(-c4ccccc4)nc4ccccc43)n2)cc1
InChIInChI=1S/C47H29N5/c1-3-15-30(16-4-1)43-49-44(51-46(50-43)52-42-26-14-13-25-41(42)48-45(52)31-17-5-2-6-18-31)32-27-28-36-35-21-9-12-24-39(35)47(40(36)29-32)37-22-10-7-19-33(37)34-20-8-11-23-38(34)47/h1-29H
InChIKeyKESTUYZXIZPXEJ-UHFFFAOYSA-N
XLogP10.56
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
1-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,7-diphenyl-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688194
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
1-[3-[4-(2',7'-diphenyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 118688264
1-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenylbenzimidazole
CID 118688226
2'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-15-phenylspiro[1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9(16),10,12,14-heptaene-8,9'-fluorene]
CID 129262842
9-(4-phenyl-6-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-yl-1,3,5-triazin-2-yl)carbazole
CID 163876379
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-yl-1,3,5-triazine
CID 146778446
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
2-(5-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)-4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 139376539
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole?
The IUPAC name of 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole (CID 118688255) is 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole.
What is the SMILES notation for 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole?
The canonical SMILES for 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole is c1ccc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-n3c(-c4ccccc4)nc4ccccc43)n2)cc1.
What is the InChIKey of 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole?
The InChIKey is KESTUYZXIZPXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-3-15-30(16-4-1)43-49-44(51-46(50-43)52-42-26-14-13-25-41(42)48-45(52)31-17-5-2-6-18-31)32-27-28-36-35-21-9-12-24-39(35)47(40(36)29-32)37-22-10-7-19-33(37)34-20-8-11-23-38(34)47/h1-29H.
What are the key properties of 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole?
2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole has a molecular weight of 663.78 g/mol, XLogP of 10.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]benzimidazole is sourced from PubChem (CID 118688255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).