2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole

C55H46N4O — CID 162696377

IUPAC2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole
SMILESCN1CN(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7cccc8c7ccc7ccccc78)C7CC8CC(C7)CC6C8)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C55H46N4O/c1-57-34-58(52-19-7-6-18-51(52)57)41-11-8-12-42(32-41)60-43-21-23-48-47-14-4-5-17-50(47)59(53(48)33-43)54-31-38(24-25-56-54)55(39-27-35-26-36(29-39)30-40(55)28-35)49-16-9-15-45-44-13-3-2-10-37(44)20-22-46(45)49/h2-25,31-33,35-36,39-40H,26-30,34H2,1H3
InChIKeyNISMPNZQDUCAGV-UHFFFAOYSA-N
MW779.00 g/mol
LogP13.56
Rot. Bonds6

About 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole

2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole (PubChem CID 162696377) has the molecular formula C55H46N4O and a molecular weight of 779.00 g/mol. Its IUPAC name is 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole.

Molecular Properties

Compound Name2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole
PubChem CID162696377
Molecular FormulaC55H46N4O
Molecular Weight779.00 g/mol
Exact Mass778.37
IUPAC Name2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole
SMILESCN1CN(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7cccc8c7ccc7ccccc78)C7CC8CC(C7)CC6C8)ccn5)c4c3)c2)c2ccccc21
InChIInChI=1S/C55H46N4O/c1-57-34-58(52-19-7-6-18-51(52)57)41-11-8-12-42(32-41)60-43-21-23-48-47-14-4-5-17-50(47)59(53(48)33-43)54-31-38(24-25-56-54)55(39-27-35-26-36(29-39)30-40(55)28-35)49-16-9-15-45-44-13-3-2-10-37(44)20-22-46(45)49/h2-25,31-33,35-36,39-40H,26-30,34H2,1H3
InChIKeyNISMPNZQDUCAGV-UHFFFAOYSA-N
XLogP13.56
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.00
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazole
CID 162696304
2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-phenylphenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162696349
2-[3-[3-(9,9-diphenylfluoren-2-yl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-[2-(4-methylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162704363
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
9-methyl-1-[9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]carbazol-2-yl]oxy-3-(3-phenyl-2H-benzimidazol-1-yl)carbazole
CID 162696222
2-[3-[4-ethyl-2,6-di(propan-2-yl)phenyl]-5-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-[2-(3,4,5-trimethylphenyl)-2-adamantyl]-2-pyridinyl]carbazole
CID 162696230
1-methyl-3-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-2H-benzo[e]benzimidazole
CID 164731668
N,N-dimethyl-4-[2-[2-[2-[3-(3-methyl-2H-benzimidazol-1-yl)-5-(2,4,6-trimethylphenyl)phenoxy]carbazol-9-yl]-4-pyridinyl]-2-adamantyl]aniline
CID 162696296
2-[3-(6-tert-butyl-3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155606525
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-phenylcarbazole
CID 165154915
9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-2-[3-[3-(trideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 167401517

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole?
The IUPAC name of 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole (CID 162696377) is 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole.
What is the SMILES notation for 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole?
The canonical SMILES for 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole is CN1CN(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C6(c7cccc8c7ccc7ccccc78)C7CC8CC(C7)CC6C8)ccn5)c4c3)c2)c2ccccc21.
What is the InChIKey of 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole?
The InChIKey is NISMPNZQDUCAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4O/c1-57-34-58(52-19-7-6-18-51(52)57)41-11-8-12-42(32-41)60-43-21-23-48-47-14-4-5-17-50(47)59(53(48)33-43)54-31-38(24-25-56-54)55(39-27-35-26-36(29-39)30-40(55)28-35)49-16-9-15-45-44-13-3-2-10-37(44)20-22-46(45)49/h2-25,31-33,35-36,39-40H,26-30,34H2,1H3.
What are the key properties of 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole?
2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole has a molecular weight of 779.00 g/mol, XLogP of 13.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-2H-benzimidazol-1-yl)phenoxy]-9-[4-(2-phenanthren-1-yl-2-adamantyl)-2-pyridinyl]carbazole is sourced from PubChem (CID 162696377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).