1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole

C82H57N7O — CID 159193649

IUPAC1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-n7c8ccccc8c8ccccc87)ccc7c8ccccc8n(-c8ccccc8)c67)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C82H57N7O/c1-82(2,3)54-46-47-83-78(49-54)89-72-44-40-53(60-32-21-39-75-79(60)66-31-13-17-36-71(66)86(75)55-22-6-4-7-23-55)48-67(72)64-42-41-59(51-77(64)89)90-58-27-20-26-57(50-58)84-52-85(74-38-19-18-37-73(74)84)81-76(88-69-34-15-10-28-61(69)62-29-11-16-35-70(62)88)45-43-65-63-30-12-14-33-68(63)87(80(65)81)56-24-8-5-9-25-56/h4-51H,1-3H3
InChIKeySIKNDNZWCWXJSE-UHFFFAOYSA-N
MW1156.41 g/mol
LogP20.25
Rot. Bonds9

About 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole

1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole (PubChem CID 159193649) has the molecular formula C82H57N7O and a molecular weight of 1156.41 g/mol. Its IUPAC name is 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole.

Molecular Properties

Compound Name1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole
PubChem CID159193649
Molecular FormulaC82H57N7O
Molecular Weight1156.41 g/mol
Exact Mass1155.46
IUPAC Name1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-n7c8ccccc8c8ccccc87)ccc7c8ccccc8n(-c8ccccc8)c67)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C82H57N7O/c1-82(2,3)54-46-47-83-78(49-54)89-72-44-40-53(60-32-21-39-75-79(60)66-31-13-17-36-71(66)86(75)55-22-6-4-7-23-55)48-67(72)64-42-41-59(51-77(64)89)90-58-27-20-26-57(50-58)84-52-85(74-38-19-18-37-73(74)84)81-76(88-69-34-15-10-28-61(69)62-29-11-16-35-70(62)88)45-43-65-63-30-12-14-33-68(63)87(80(65)81)56-24-8-5-9-25-56/h4-51H,1-3H3
InChIKeySIKNDNZWCWXJSE-UHFFFAOYSA-N
XLogP20.25
TPSA50.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.41
LogP ≤ 520.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-9-phenylcarbazol-2-yl]-dimethyl-phenylsilane
CID 166497156
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170518715
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-ylcarbazole
CID 155657269
[2-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-3-phenylphenyl]-dimethyl-trimethylsilylsilane
CID 171057265
2-[3-[3-(3-tert-butyl-2-phenyltetraphenylen-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176596470
[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-diphenylborane
CID 166497175
2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 171428278
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 168813456
[2-[7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazol-3-yl]phenyl]-triphenylsilane
CID 166497104
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]carbazole
CID 171609998
8-[3-[3-[2,6-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-11-(4-tert-butyl-2-pyridinyl)-1,11-diazanonacyclo[25.10.1.02,14.04,12.05,10.015,20.021,26.031,38.032,37]octatriaconta-2,4(12),5(10),6,8,13,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
CID 168811499
6-tert-butyl-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-9-(4-ethyl-2-pyridinyl)carbazole
CID 171610949

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole?
The IUPAC name of 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole (CID 159193649) is 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole.
What is the SMILES notation for 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole?
The canonical SMILES for 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole is CC(C)(C)c1ccnc(-n2c3ccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)cc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-n7c8ccccc8c8ccccc87)ccc7c8ccccc8n(-c8ccccc8)c67)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole?
The InChIKey is SIKNDNZWCWXJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H57N7O/c1-82(2,3)54-46-47-83-78(49-54)89-72-44-40-53(60-32-21-39-75-79(60)66-31-13-17-36-71(66)86(75)55-22-6-4-7-23-55)48-67(72)64-42-41-59(51-77(64)89)90-58-27-20-26-57(50-58)84-52-85(74-38-19-18-37-73(74)84)81-76(88-69-34-15-10-28-61(69)62-29-11-16-35-70(62)88)45-43-65-63-30-12-14-33-68(63)87(80(65)81)56-24-8-5-9-25-56/h4-51H,1-3H3.
What are the key properties of 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole?
1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole has a molecular weight of 1156.41 g/mol, XLogP of 20.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole is sourced from PubChem (CID 159193649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).