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

C80H70N4O — CID 176784139

IUPAC9-(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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cccc5-c5cccc6c5-c5ccccc5C65c6ccccc6C([2H])([2H])c6ccccc65)c5ccccc54)c3)cc1n2-c1ccc(C(C)(C)C)cn1
InChIInChI=1S/C80H70N4O/c1-77(2,3)54-39-42-74(81-49-54)84-70-36-17-13-27-61(70)62-41-40-59(48-73(62)84)85-58-26-20-25-57(47-58)82-50-83(72-38-19-18-37-71(72)82)76-60(53-44-55(78(4,5)6)46-56(45-53)79(7,8)9)29-21-31-64(76)63-30-22-35-69-75(63)65-28-12-16-34-68(65)80(69)66-32-14-10-23-51(66)43-52-24-11-15-33-67(52)80/h10-42,44-49H,43,50H2,1-9H3/i13D,17D,27D,36D,43D2
InChIKeyACMXTAHWGKKRCR-VMJPRHMUSA-N
MW1109.50 g/mol
LogP20.71
Rot. Bonds7

About 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

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 (PubChem CID 176784139) has the molecular formula C80H70N4O and a molecular weight of 1109.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID176784139
Molecular FormulaC80H70N4O
Molecular Weight1109.50 g/mol
Exact Mass1108.59
IUPAC Name9-(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
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cccc5-c5cccc6c5-c5ccccc5C65c6ccccc6C([2H])([2H])c6ccccc65)c5ccccc54)c3)cc1n2-c1ccc(C(C)(C)C)cn1
InChIInChI=1S/C80H70N4O/c1-77(2,3)54-39-42-74(81-49-54)84-70-36-17-13-27-61(70)62-41-40-59(48-73(62)84)85-58-26-20-25-57(47-58)82-50-83(72-38-19-18-37-71(72)82)76-60(53-44-55(78(4,5)6)46-56(45-53)79(7,8)9)29-21-31-64(76)63-30-22-35-69-75(63)65-28-12-16-34-68(65)80(69)66-32-14-10-23-51(66)43-52-24-11-15-33-67(52)80/h10-42,44-49H,43,50H2,1-9H3/i13D,17D,27D,36D,43D2
InChIKeyACMXTAHWGKKRCR-VMJPRHMUSA-N
XLogP20.71
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.50
LogP ≤ 520.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-(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-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuteriocarbazole
CID 170780447
6-(3,5-ditert-butylphenyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 164788741
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
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
6-[3-[3-[2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-fluorene]
CID 177066871
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cccc(N4CN(c5c(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)cccc5-c5cccc6c5-c5ccccc5C65c6ccccc6C([2H])([2H])c6ccccc65)c5ccccc54)c3)cc1n2-c1ccc(C(C)(C)C)cn1.
What is the InChIKey of 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?
The InChIKey is ACMXTAHWGKKRCR-VMJPRHMUSA-N. The full InChI is InChI=1S/C80H70N4O/c1-77(2,3)54-39-42-74(81-49-54)84-70-36-17-13-27-61(70)62-41-40-59(48-73(62)84)85-58-26-20-25-57(47-58)82-50-83(72-38-19-18-37-71(72)82)76-60(53-44-55(78(4,5)6)46-56(45-53)79(7,8)9)29-21-31-64(76)63-30-22-35-69-75(63)65-28-12-16-34-68(65)80(69)66-32-14-10-23-51(66)43-52-24-11-15-33-67(52)80/h10-42,44-49H,43,50H2,1-9H3/i13D,17D,27D,36D,43D2.
What are the key properties of 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?
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 has a molecular weight of 1109.50 g/mol, XLogP of 20.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176784139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).