7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole

C78H66N4O — CID 176784125

IUPAC7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(c5c(-c6cc(C([2H])([2H])[2H])cc(C([2H])([2H])[2H])c6)cc(C(C)(C)C)cc5-c5cccc6c5-c5ccccc5C65c6ccccc6C([2H])([2H])c6ccccc65)c5ccccc54)c3)cc1n2-c1ccc(C(C)(C)C)cn1
InChIInChI=1S/C78H66N4O/c1-49-39-50(2)41-53(40-49)63-43-55(77(6,7)8)44-64(61-27-20-31-68-74(61)62-26-11-15-30-67(62)78(68)65-28-13-9-21-51(65)42-52-22-10-14-29-66(52)78)75(63)81-48-80(70-33-17-18-34-71(70)81)56-23-19-24-57(45-56)83-58-36-37-60-59-25-12-16-32-69(59)82(72(60)46-58)73-38-35-54(47-79-73)76(3,4)5/h9-41,43-47H,42,48H2,1-8H3/i1D3,2D3,12D,16D,25D,32D,42D2
InChIKeyOLVHGRFSZAREEH-DISGZZSUSA-N
MW1087.49 g/mol
LogP20.03
Rot. Bonds9

About 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole

7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole (PubChem CID 176784125) has the molecular formula C78H66N4O and a molecular weight of 1087.49 g/mol. Its IUPAC name is 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole.

Molecular Properties

Compound Name7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
PubChem CID176784125
Molecular FormulaC78H66N4O
Molecular Weight1087.49 g/mol
Exact Mass1086.60
IUPAC Name7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(c5c(-c6cc(C([2H])([2H])[2H])cc(C([2H])([2H])[2H])c6)cc(C(C)(C)C)cc5-c5cccc6c5-c5ccccc5C65c6ccccc6C([2H])([2H])c6ccccc65)c5ccccc54)c3)cc1n2-c1ccc(C(C)(C)C)cn1
InChIInChI=1S/C78H66N4O/c1-49-39-50(2)41-53(40-49)63-43-55(77(6,7)8)44-64(61-27-20-31-68-74(61)62-26-11-15-30-67(62)78(68)65-28-13-9-21-51(65)42-52-22-10-14-29-66(52)78)75(63)81-48-80(70-33-17-18-34-71(70)81)56-23-19-24-57(45-56)83-58-36-37-60-59-25-12-16-32-69(59)82(72(60)46-58)73-38-35-54(47-79-73)76(3,4)5/h9-41,43-47H,42,48H2,1-8H3/i1D3,2D3,12D,16D,25D,32D,42D2
InChIKeyOLVHGRFSZAREEH-DISGZZSUSA-N
XLogP20.03
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.49
LogP ≤ 520.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole with MolForge

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Related Compounds

9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176784139
4'-[2-[3-[3-[9-(5-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-3-(3,5-ditert-butylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene]
CID 176784293
9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-[2-phenyl-6-[2-(trideuteriomethyl)-4-[2-(trideuteriomethyl)phenyl]phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177082892
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-ylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 176784106
7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177133192
9-[5-(3-tert-butylphenyl)-2-pyridinyl]-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-spiro[9H-anthracene-10,9'-fluorene]-3'-ylphenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176784251
2-[3-[3-[2-[4-(4-tert-butylphenyl)-2,3,5,6-tetradeuteriophenyl]-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)carbazole
CID 177082890
7-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 177276295
2-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5,6,7,8-tetradeuterio-9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 176784275
7-[3-[3-[4-tert-butyl-2-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-6-[6,6,7,7-tetradeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1,2,3,4-tetradeuteriocarbazole
CID 177276434
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
2-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170780463

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?
The IUPAC name of 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole (CID 176784125) is 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole.
What is the SMILES notation for 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?
The canonical SMILES for 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(c5c(-c6cc(C([2H])([2H])[2H])cc(C([2H])([2H])[2H])c6)cc(C(C)(C)C)cc5-c5cccc6c5-c5ccccc5C65c6ccccc6C([2H])([2H])c6ccccc65)c5ccccc54)c3)cc1n2-c1ccc(C(C)(C)C)cn1.
What is the InChIKey of 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?
The InChIKey is OLVHGRFSZAREEH-DISGZZSUSA-N. The full InChI is InChI=1S/C78H66N4O/c1-49-39-50(2)41-53(40-49)63-43-55(77(6,7)8)44-64(61-27-20-31-68-74(61)62-26-11-15-30-67(62)78(68)65-28-13-9-21-51(65)42-52-22-10-14-29-66(52)78)75(63)81-48-80(70-33-17-18-34-71(70)81)56-23-19-24-57(45-56)83-58-36-37-60-59-25-12-16-32-69(59)82(72(60)46-58)73-38-35-54(47-79-73)76(3,4)5/h9-41,43-47H,42,48H2,1-8H3/i1D3,2D3,12D,16D,25D,32D,42D2.
What are the key properties of 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole?
7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole has a molecular weight of 1087.49 g/mol, XLogP of 20.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-[2-[3,5-bis(trideuteriomethyl)phenyl]-4-tert-butyl-6-(9,9-dideuteriospiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole is sourced from PubChem (CID 176784125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).