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

C76H62N4O2 — CID 176784106

IUPAC2-[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
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cccc7c6-c6ccccc6C76c7ccccc7Oc7ccccc76)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C76H62N4O2/c1-48-39-40-77-71(41-48)80-65-32-13-9-23-56(65)57-38-37-54(46-68(57)80)81-53-22-18-21-52(45-53)78-47-79(67-34-15-14-33-66(67)78)73-55(49-42-50(74(2,3)4)44-51(43-49)75(5,6)7)25-19-27-59(73)58-26-20-31-64-72(58)60-24-8-10-28-61(60)76(64)62-29-11-16-35-69(62)82-70-36-17-12-30-63(70)76/h8-46H,47H2,1-7H3/i1D3
InChIKeyXQKYBXOPQHUJLM-FIBGUPNXSA-N
MW1066.38 g/mol
LogP19.92
Rot. Bonds8

About 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

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 (PubChem CID 176784106) has the molecular formula C76H62N4O2 and a molecular weight of 1066.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID176784106
Molecular FormulaC76H62N4O2
Molecular Weight1066.38 g/mol
Exact Mass1065.51
IUPAC Name2-[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
SMILES[2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cccc7c6-c6ccccc6C76c7ccccc7Oc7ccccc76)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C76H62N4O2/c1-48-39-40-77-71(41-48)80-65-32-13-9-23-56(65)57-38-37-54(46-68(57)80)81-53-22-18-21-52(45-53)78-47-79(67-34-15-14-33-66(67)78)73-55(49-42-50(74(2,3)4)44-51(43-49)75(5,6)7)25-19-27-59(73)58-26-20-31-64-72(58)60-24-8-10-28-61(60)76(64)62-29-11-16-35-69(62)82-70-36-17-12-30-63(70)76/h8-46H,47H2,1-7H3/i1D3
InChIKeyXQKYBXOPQHUJLM-FIBGUPNXSA-N
XLogP19.92
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.38
LogP ≤ 519.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[3-[3-[2-[4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(trideuteriomethyl)phenyl]-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177082941
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177303457
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-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-[4-[2-(trideuteriomethyl)phenyl]phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177083061
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
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
2-[3-[3-[4-tert-butyl-2-(4-tert-butylphenyl)-6-[4-(3-tert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(trideuteriomethyl)-9-[4-(trideuteriomethyl)-2-pyridinyl]carbazole
CID 177082994
2-[3-[3-[3-(3-tert-butyl-5-phenylphenyl)-9,9-dimethylfluoren-4-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 169065966
22-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-18-[3-tert-butyl-5-(trideuteriomethyl)phenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14(19),15,17,23,25-dodecaene
CID 177075484
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-7-(trideuteriomethyl)carbazole
CID 155652537
2-[3-[1-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-imidazo[4,5-c]pyridin-3-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782165
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cccc7c6-c6ccccc6C76c7ccccc7Oc7ccccc76)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 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?
The InChIKey is XQKYBXOPQHUJLM-FIBGUPNXSA-N. The full InChI is InChI=1S/C76H62N4O2/c1-48-39-40-77-71(41-48)80-65-32-13-9-23-56(65)57-38-37-54(46-68(57)80)81-53-22-18-21-52(45-53)78-47-79(67-34-15-14-33-66(67)78)73-55(49-42-50(74(2,3)4)44-51(43-49)75(5,6)7)25-19-27-59(73)58-26-20-31-64-72(58)60-24-8-10-28-61(60)76(64)62-29-11-16-35-69(62)82-70-36-17-12-30-63(70)76/h8-46H,47H2,1-7H3/i1D3.
What are the key properties of 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?
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 has a molecular weight of 1066.38 g/mol, XLogP of 19.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).