2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole

C54H53N4O2+ — CID 165150152

IUPAC2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
SMILESCc1c(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)cc[n+]4C)c3c2C)cc(C(C)(C)C)cc1N1c2ccccc2N(c2cccc3oc4ccccc4c23)C1C
InChIInChI=1S/C54H53N4O2/c1-33-45(57-35(3)56(42-21-14-15-22-43(42)57)44-23-17-25-48-51(44)40-19-12-16-24-47(40)60-48)30-37(54(7,8)9)31-49(33)59-46-27-26-39-38-18-11-13-20-41(38)58(52(39)34(46)2)50-32-36(53(4,5)6)28-29-55(50)10/h11-32,35H,1-10H3/q+1
InChIKeyAWCFCMBJAZCQPX-UHFFFAOYSA-N
MW790.04 g/mol
LogP14.15
Rot. Bonds5

About 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole

2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole (PubChem CID 165150152) has the molecular formula C54H53N4O2+ and a molecular weight of 790.04 g/mol. Its IUPAC name is 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole.

Molecular Properties

Compound Name2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
PubChem CID165150152
Molecular FormulaC54H53N4O2+
Molecular Weight790.04 g/mol
Exact Mass789.42
IUPAC Name2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
SMILESCc1c(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)cc[n+]4C)c3c2C)cc(C(C)(C)C)cc1N1c2ccccc2N(c2cccc3oc4ccccc4c23)C1C
InChIInChI=1S/C54H53N4O2/c1-33-45(57-35(3)56(42-21-14-15-22-43(42)57)44-23-17-25-48-51(44)40-19-12-16-24-47(40)60-48)30-37(54(7,8)9)31-49(33)59-46-27-26-39-38-18-11-13-20-41(38)58(52(39)34(46)2)50-32-36(53(4,5)6)28-29-55(50)10/h11-32,35H,1-10H3/q+1
InChIKeyAWCFCMBJAZCQPX-UHFFFAOYSA-N
XLogP14.15
TPSA37.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.04
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6-methyl-[1]benzofuro[3,2-c]carbazole
CID 155769627
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole
CID 155769608
11-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-9-methyl-11-azaheptacyclo[13.6.6.02,14.04,12.05,10.016,21.022,27]heptacosa-2(14),3,5,7,9,12,16,18,20,22,24,26-dodecaene
CID 176845147
5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,26-dimethyl-5,18-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16(28),17,19,22,24,26-dodecaene
CID 161082728
2-tert-butyl-9-(4-carbazol-9-yl-1-methylpyridin-1-ium-2-yl)-1-methyl-6-phenylcarbazole
CID 155769690
6-methyl-5,7-bis(1-methylpyridin-1-ium-2-yl)indolo[2,3-b]carbazole
CID 177263990
2,7-ditert-butyl-9-[2-(2-dibenzofuran-1-ylphenyl)phenyl]carbazole
CID 166037085
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-carbazol-9-yl-2-methyl-[1]benzofuro[3,2-c]pyridin-2-ium
CID 171459238
3-dibenzofuran-1-yl-22-phenyl-3,22-diazahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 122465438
12-[2-(4-tert-butyl-6-carbazol-9-yl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 176623225
9-dibenzofuran-1-yl-3-iodocarbazole
CID 90291712
1-methyl-9-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)carbazole
CID 140705700

Frequently Asked Questions

What is the IUPAC name of 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
The IUPAC name of 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole (CID 165150152) is 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole.
What is the SMILES notation for 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
The canonical SMILES for 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole is Cc1c(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)cc[n+]4C)c3c2C)cc(C(C)(C)C)cc1N1c2ccccc2N(c2cccc3oc4ccccc4c23)C1C.
What is the InChIKey of 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
The InChIKey is AWCFCMBJAZCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N4O2/c1-33-45(57-35(3)56(42-21-14-15-22-43(42)57)44-23-17-25-48-51(44)40-19-12-16-24-47(40)60-48)30-37(54(7,8)9)31-49(33)59-46-27-26-39-38-18-11-13-20-41(38)58(52(39)34(46)2)50-32-36(53(4,5)6)28-29-55(50)10/h11-32,35H,1-10H3/q+1.
What are the key properties of 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole?
2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole has a molecular weight of 790.04 g/mol, XLogP of 14.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-tert-butyl-3-(3-dibenzofuran-1-yl-2-methyl-2H-benzimidazol-1-yl)-2-methylphenoxy]-9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-1-methylcarbazole is sourced from PubChem (CID 165150152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).