2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole

C82H79N5O — CID 171461403

IUPAC2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccc(-n7c8c(C([2H])([2H])[2H])cccc8c8cccc(C([2H])([2H])[2H])c87)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C82H79N5O/c1-51-20-16-26-64-65-27-17-21-52(2)76(65)86(75(51)64)57-32-34-62-63-35-33-59(49-73(63)87(72(62)48-57)74-46-55(38-43-83-74)78(3,4)5)88-58-23-18-22-56(47-58)84-50-85(71-29-15-14-28-70(71)84)77-60(53-30-36-66-68(44-53)81(10,11)41-39-79(66,6)7)24-19-25-61(77)54-31-37-67-69(45-54)82(12,13)42-40-80(67,8)9/h14-38,43-49H,39-42H2,1-13H3/i1D3,2D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3,13D3,30D,31D,36D,37D,39D2,40D2,41D2,42D2,44D,45D
InChIKeyUYCBIJUBDJNTBG-ZSSCQVEHSA-N
MW1194.84 g/mol
LogP21.04
Rot. Bonds18

About 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171461403) has the molecular formula C82H79N5O and a molecular weight of 1194.84 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID171461403
Molecular FormulaC82H79N5O
Molecular Weight1194.84 g/mol
Exact Mass1193.90
IUPAC Name2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccc(-n7c8c(C([2H])([2H])[2H])cccc8c8cccc(C([2H])([2H])[2H])c87)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C82H79N5O/c1-51-20-16-26-64-65-27-17-21-52(2)76(65)86(75(51)64)57-32-34-62-63-35-33-59(49-73(63)87(72(62)48-57)74-46-55(38-43-83-74)78(3,4)5)88-58-23-18-22-56(47-58)84-50-85(71-29-15-14-28-70(71)84)77-60(53-30-36-66-68(44-53)81(10,11)41-39-79(66,6)7)24-19-25-61(77)54-31-37-67-69(45-54)82(12,13)42-40-80(67,8)9/h14-38,43-49H,39-42H2,1-13H3/i1D3,2D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3,13D3,30D,31D,36D,37D,39D2,40D2,41D2,42D2,44D,45D
InChIKeyUYCBIJUBDJNTBG-ZSSCQVEHSA-N
XLogP21.04
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.84
LogP ≤ 521.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole with MolForge

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Related Compounds

2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(3,5-ditert-butylphenyl)carbazole
CID 167379389
[3-[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2,4,5,6-tetradeuteriophenyl]-tris(2,3,4,5,6-pentadeuteriophenyl)silane
CID 168764486
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 167379299
1-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-[1]benzofuro[3,2-f]benzimidazol-1-ium-2-ide
CID 167379432
CID 171048236
CID 171048236
CID 171047392
CID 171047392
2-[3-[3-[4-tert-butyl-2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428588
2-[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]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 171428496
1-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-phenyl-2H-[1]benzofuro[3,2-f]benzimidazol-3-ium-2-ide
CID 176623570
CID 168782459
CID 168782459
CID 171047650
CID 171047650
[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-9,9-dimethyl-2H-indeno[1,2-f]benzimidazol-3-ium-2-id-1-yl]-5-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-trimethylgermane
CID 168743428

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171461403) is 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole is [2H]c1c([2H])c2c(c([2H])c1-c1cccc(-c3c([2H])c([2H])c4c(c3[2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C4(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3cccc(Oc4ccc5c6ccc(-n7c8c(C([2H])([2H])[2H])cccc8c8cccc(C([2H])([2H])[2H])c87)cc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc31)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is UYCBIJUBDJNTBG-ZSSCQVEHSA-N. The full InChI is InChI=1S/C82H79N5O/c1-51-20-16-26-64-65-27-17-21-52(2)76(65)86(75(51)64)57-32-34-62-63-35-33-59(49-73(63)87(72(62)48-57)74-46-55(38-43-83-74)78(3,4)5)88-58-23-18-22-56(47-58)84-50-85(71-29-15-14-28-70(71)84)77-60(53-30-36-66-68(44-53)81(10,11)41-39-79(66,6)7)24-19-25-61(77)54-31-37-67-69(45-54)82(12,13)42-40-80(67,8)9/h14-38,43-49H,39-42H2,1-13H3/i1D3,2D3,6D3,7D3,8D3,9D3,10D3,11D3,12D3,13D3,30D,31D,36D,37D,39D2,40D2,41D2,42D2,44D,45D.
What are the key properties of 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 1194.84 g/mol, XLogP of 21.04, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2,6-bis[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-7-[1,8-bis(trideuteriomethyl)carbazol-9-yl]-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171461403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).