2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole

C68H66N4O — CID 177128657

IUPAC2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cc(C(C)(C)C)cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3N3CN(c4cccc(Oc5cc6c(cc5CCC)c5cc(CCC)ccc5n6-c5ccccn5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H]
InChIInChI=1S/C68H66N4O/c1-9-22-46-33-34-60-58(36-46)59-40-49(23-10-2)64(44-63(59)72(60)65-32-19-20-35-69-65)73-55-29-21-28-54(43-55)70-45-71(62-31-18-17-30-61(62)70)66-56(48-26-15-12-16-27-48)41-53(68(6,7)8)42-57(66)51-37-50(47-24-13-11-14-25-47)38-52(39-51)67(3,4)5/h11-21,24-44H,9-10,22-23,45H2,1-8H3/i11D,12D,13D,14D,15D,16D,24D,25D,26D,27D
InChIKeyPUPWDBUNDGLYNU-ZLHKEMROSA-N
MW965.36 g/mol
LogP18.72
Rot. Bonds12

About 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole

2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole (PubChem CID 177128657) has the molecular formula C68H66N4O and a molecular weight of 965.36 g/mol. Its IUPAC name is 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole
PubChem CID177128657
Molecular FormulaC68H66N4O
Molecular Weight965.36 g/mol
Exact Mass964.59
IUPAC Name2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2cc(-c3cc(C(C)(C)C)cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3N3CN(c4cccc(Oc5cc6c(cc5CCC)c5cc(CCC)ccc5n6-c5ccccn5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H]
InChIInChI=1S/C68H66N4O/c1-9-22-46-33-34-60-58(36-46)59-40-49(23-10-2)64(44-63(59)72(60)65-32-19-20-35-69-65)73-55-29-21-28-54(43-55)70-45-71(62-31-18-17-30-61(62)70)66-56(48-26-15-12-16-27-48)41-53(68(6,7)8)42-57(66)51-37-50(47-24-13-11-14-25-47)38-52(39-51)67(3,4)5/h11-21,24-44H,9-10,22-23,45H2,1-8H3/i11D,12D,13D,14D,15D,16D,24D,25D,26D,27D
InChIKeyPUPWDBUNDGLYNU-ZLHKEMROSA-N
XLogP18.72
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.36
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole with MolForge

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Related Compounds

2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-4,6-dipropyl-9-pyridin-2-ylcarbazole
CID 177128507
3-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-[3-[3-[4-tert-butyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-ylcarbazole
CID 168799751
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
7-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-3-pentyl-2-propylcarbazole
CID 177128708
2-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butylphenyl)-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170780556
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170671759
2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-pyridin-2-yl-6-(2,3,5,6-tetradeuterio-4-methylphenyl)carbazole
CID 158273463
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3,4,5-trideuterio-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 169024845
9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170780323
9-[4-[2,6-bis(4-tert-butylphenyl)phenoxy]-2-pyridinyl]-2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 170671561
2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-phenyl-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 170780328
7-[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-1,2,3,4,5,6-hexadeuteriocarbazole
CID 170780418

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole?
The IUPAC name of 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole (CID 177128657) is 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole?
The canonical SMILES for 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3cc(C(C)(C)C)cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3N3CN(c4cccc(Oc5cc6c(cc5CCC)c5cc(CCC)ccc5n6-c5ccccn5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H].
What is the InChIKey of 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole?
The InChIKey is PUPWDBUNDGLYNU-ZLHKEMROSA-N. The full InChI is InChI=1S/C68H66N4O/c1-9-22-46-33-34-60-58(36-46)59-40-49(23-10-2)64(44-63(59)72(60)65-32-19-20-35-69-65)73-55-29-21-28-54(43-55)70-45-71(62-31-18-17-30-61(62)70)66-56(48-26-15-12-16-27-48)41-53(68(6,7)8)42-57(66)51-37-50(47-24-13-11-14-25-47)38-52(39-51)67(3,4)5/h11-21,24-44H,9-10,22-23,45H2,1-8H3/i11D,12D,13D,14D,15D,16D,24D,25D,26D,27D.
What are the key properties of 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole?
2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole has a molecular weight of 965.36 g/mol, XLogP of 18.72, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-3,6-dipropyl-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 177128657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).