2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole

C47H36N2S — CID 168803830

IUPAC2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)nc3ccccc32)cc1
InChIInChI=1S/C47H36N2S/c1-2-10-34(11-3-1)49-42-16-8-7-15-41(42)48-46(49)38-25-31(30-18-19-36-35-12-5-9-17-43(35)50-44(36)27-30)26-40-45(38)37-13-4-6-14-39(37)47(40)32-21-28-20-29(23-32)24-33(47)22-28/h1-19,25-29,32-33H,20-24H2
InChIKeyDOTOLAOGOKDZFG-UHFFFAOYSA-N
MW660.89 g/mol
LogP12.45
Rot. Bonds3

About 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole

2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole (PubChem CID 168803830) has the molecular formula C47H36N2S and a molecular weight of 660.89 g/mol. Its IUPAC name is 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole
PubChem CID168803830
Molecular FormulaC47H36N2S
Molecular Weight660.89 g/mol
Exact Mass660.26
IUPAC Name2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)nc3ccccc32)cc1
InChIInChI=1S/C47H36N2S/c1-2-10-34(11-3-1)49-42-16-8-7-15-41(42)48-46(49)38-25-31(30-18-19-36-35-12-5-9-17-43(35)50-44(36)27-30)26-40-45(38)37-13-4-6-14-39(37)47(40)32-21-28-20-29(23-32)24-33(47)22-28/h1-19,25-29,32-33H,20-24H2
InChIKeyDOTOLAOGOKDZFG-UHFFFAOYSA-N
XLogP12.45
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 512.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-3'-yl)-3-phenylquinoxaline
CID 168803726
2-(10-dibenzothiophen-2-ylanthracen-9-yl)-9-phenyl-7-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164819295
2-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-6-spiro[adamantane-2,9'-fluorene]-3'-yl-1,3,5-triazine
CID 156561484
2-dibenzothiophen-2-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)carbazole
CID 164810223
2-dibenzothiophen-3-yl-9-(4-spiro[adamantane-2,9'-fluorene]-2'-ylnaphthalen-1-yl)carbazole
CID 164810146
2-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene;3-[4-(10-spiro[adamantane-2,9'-fluorene]-2'-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 164970031
2-dibenzothiophen-2-yl-9-spiro[adamantane-2,9'-fluorene]-2'-ylcarbazole
CID 164809995
2-(3-dibenzothiophen-2-yl-5-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 147755440
2-(7'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-4-naphthalen-1-ylbenzo[h]quinazoline
CID 168803632
2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-1-phenylbenzimidazole
CID 152829273
9-phenyl-3-(10-spiro[adamantane-2,9'-fluorene]-4'-ylanthracen-9-yl)carbazole
CID 164819192
3-chloro-7-spiro[adamantane-2,9'-fluorene]-3'-yldibenzothiophene
CID 168803759

Frequently Asked Questions

What is the IUPAC name of 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole?
The IUPAC name of 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole (CID 168803830) is 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole.
What is the SMILES notation for 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole?
The canonical SMILES for 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole is c1ccc(-n2c(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc4c3-c3ccccc3C43C4CC5CC(C4)CC3C5)nc3ccccc32)cc1.
What is the InChIKey of 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole?
The InChIKey is DOTOLAOGOKDZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36N2S/c1-2-10-34(11-3-1)49-42-16-8-7-15-41(42)48-46(49)38-25-31(30-18-19-36-35-12-5-9-17-43(35)50-44(36)27-30)26-40-45(38)37-13-4-6-14-39(37)47(40)32-21-28-20-29(23-32)24-33(47)22-28/h1-19,25-29,32-33H,20-24H2.
What are the key properties of 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole?
2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole has a molecular weight of 660.89 g/mol, XLogP of 12.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2'-dibenzothiophen-3-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1-phenylbenzimidazole is sourced from PubChem (CID 168803830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).