9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole

C60H73N4O+ — CID 177128693

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole
SMILES[2H]c1c(-n2c[n+](-c3cccc(Oc4ccc5c6c(C([2H])([2H])C(C)C)c(CCCCCCCC)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C
InChIInChI=1S/C60H73N4O/c1-13-14-15-16-17-18-22-42-27-30-54-57(51(42)33-41(2)3)50-29-28-49(39-55(50)64(54)56-37-43(31-32-61-56)58(4,5)6)65-48-24-21-23-46(38-48)62-40-63(53-26-20-19-25-52(53)62)47-35-44(59(7,8)9)34-45(36-47)60(10,11)12/h19-21,23-32,34-41H,13-18,22,33H2,1-12H3/q+1/i33D2,34D,35D,36D
InChIKeyZVORQGUSOBFNFG-CCKKLYPCSA-N
MW871.30 g/mol
LogP16.19
Rot. Bonds14

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole (PubChem CID 177128693) has the molecular formula C60H73N4O+ and a molecular weight of 871.30 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole
PubChem CID177128693
Molecular FormulaC60H73N4O+
Molecular Weight871.30 g/mol
Exact Mass870.61
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole
SMILES[2H]c1c(-n2c[n+](-c3cccc(Oc4ccc5c6c(C([2H])([2H])C(C)C)c(CCCCCCCC)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C
InChIInChI=1S/C60H73N4O/c1-13-14-15-16-17-18-22-42-27-30-54-57(51(42)33-41(2)3)50-29-28-49(39-55(50)64(54)56-37-43(31-32-61-56)58(4,5)6)65-48-24-21-23-46(38-48)62-40-63(53-26-20-19-25-52(53)62)47-35-44(59(7,8)9)34-45(36-47)60(10,11)12/h19-21,23-32,34-41H,13-18,22,33H2,1-12H3/q+1/i33D2,34D,35D,36D
InChIKeyZVORQGUSOBFNFG-CCKKLYPCSA-N
XLogP16.19
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.30
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-2H-benzimidazol-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole
CID 177128655
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)benzimidazol-1-ium-1-yl]phenoxy]carbazole chloride
CID 138559336
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[4-(2-methylpropyl)-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-pentyl-5-propylcarbazole
CID 177128681
2-[3-[3-(3-tert-butyl-5-phenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)-6-phenylcarbazole
CID 168761364
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride
CID 138559328
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(trideuteriomethyl)benzimidazol-3-ium-1-yl]phenoxy]carbazole iodide
CID 137364561
6-[3-[3-[6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-bis(trideuteriomethyl)indolo[2,3-b]carbazole
CID 166006794
2-[3-tert-butyl-5-[3-(2-tert-butylphenyl)benzimidazol-1-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole chloride
CID 138559353
6-[3-[3-[5-(4-tert-butyl-2-pyridinyl)pyrido[3,2-b]indol-7-yl]oxyphenyl]benzimidazol-1-ium-1-yl]-5,7-dimethylindolo[2,3-b]carbazole
CID 166006657
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-6-(1,1-dideuterio-2,2-dimethylpropyl)carbazole
CID 171609341
9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 176844717
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[3-(1,1-dideuterio-2-methylpropyl)phenyl]-2H-imidazol-3-ium-2-id-1-yl]-4-pyridinyl]oxy]carbazole
CID 171765312

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole (CID 177128693) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole is [2H]c1c(-n2c[n+](-c3cccc(Oc4ccc5c6c(C([2H])([2H])C(C)C)c(CCCCCCCC)ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)c3)c3ccccc32)c([2H])c(C(C)(C)C)c([2H])c1C(C)(C)C.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole?
The InChIKey is ZVORQGUSOBFNFG-CCKKLYPCSA-N. The full InChI is InChI=1S/C60H73N4O/c1-13-14-15-16-17-18-22-42-27-30-54-57(51(42)33-41(2)3)50-29-28-49(39-55(50)64(54)56-37-43(31-32-61-56)58(4,5)6)65-48-24-21-23-46(38-48)62-40-63(53-26-20-19-25-52(53)62)47-35-44(59(7,8)9)34-45(36-47)60(10,11)12/h19-21,23-32,34-41H,13-18,22,33H2,1-12H3/q+1/i33D2,34D,35D,36D.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole has a molecular weight of 871.30 g/mol, XLogP of 16.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)benzimidazol-1-ium-1-yl]phenoxy]-5-(1,1-dideuterio-2-methylpropyl)-6-octylcarbazole is sourced from PubChem (CID 177128693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).