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

C48H38N4O — CID 176782620

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6ccc7c(ccc8ccccc87)c6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C48H38N4O/c1-48(2,3)34-25-26-49-47(28-34)52-43-16-7-6-15-41(43)42-24-22-38(30-46(42)52)53-37-13-10-12-35(29-37)50-31-51(45-18-9-8-17-44(45)50)36-21-23-40-33(27-36)20-19-32-11-4-5-14-39(32)40/h4-30H,31H2,1-3H3
InChIKeyGXEUKEVYFSWFLT-UHFFFAOYSA-N
MW686.86 g/mol
LogP12.82
Rot. Bonds5

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

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole (PubChem CID 176782620) has the molecular formula C48H38N4O and a molecular weight of 686.86 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole.

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
PubChem CID176782620
Molecular FormulaC48H38N4O
Molecular Weight686.86 g/mol
Exact Mass686.30
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
SMILESCC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6ccc7c(ccc8ccccc87)c6)c6ccccc65)c4)cc32)c1
InChIInChI=1S/C48H38N4O/c1-48(2,3)34-25-26-49-47(28-34)52-43-16-7-6-15-41(43)42-24-22-38(30-46(42)52)53-37-13-10-12-35(29-37)50-31-51(45-18-9-8-17-44(45)50)36-21-23-40-33(27-36)20-19-32-11-4-5-14-39(32)40/h4-30H,31H2,1-3H3
InChIKeyGXEUKEVYFSWFLT-UHFFFAOYSA-N
XLogP12.82
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 512.82
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-(3-tert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-2-pyridinyl]carbazole
CID 159074989
2-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155652676
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-3-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176783428
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(dideuteriomethyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 176635688
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5-tert-butyl-3-[3-(2,3,3-trimethylbutan-2-yl)phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 155650892
2-[3-[3-[2-(4-tert-butylphenyl)-3-methylphenyl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651137
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-quinolin-2-yl-2H-imidazo[4,5-c]pyridin-1-yl)phenoxy]carbazole
CID 176783228
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-(4-tert-butyl-2-pyridinyl)-2H-imidazo[4,5-b]pyridin-3-yl]phenoxy]carbazole
CID 176782573
2-[3-[3-[4,6-bis(2,4,6-trimethylphenyl)-1,3,5-triazin-2-yl]-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 176782429
11-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-yl]-8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 169294245
2-[3-[6-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-1-yl]phenoxy]-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 159303635

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole (CID 176782620) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole.
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(N5CN(c6ccc7c(ccc8ccccc87)c6)c6ccccc65)c4)cc32)c1.
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole?
The InChIKey is GXEUKEVYFSWFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O/c1-48(2,3)34-25-26-49-47(28-34)52-43-16-7-6-15-41(43)42-24-22-38(30-46(42)52)53-37-13-10-12-35(29-37)50-31-51(45-18-9-8-17-44(45)50)36-21-23-40-33(27-36)20-19-32-11-4-5-14-39(32)40/h4-30H,31H2,1-3H3.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole?
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole has a molecular weight of 686.86 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole is sourced from PubChem (CID 176782620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).