9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole

C48H39N5O — CID 171769181

IUPAC9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
SMILESCc1cccc2c3cccc(C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cc(-n7cnc8ccccc87)cc(C(C)(C)C)c6)cc54)c3)c12
InChIInChI=1S/C48H39N5O/c1-30-12-10-15-39-40-16-11-13-31(2)47(40)52(46(30)39)33-22-23-49-45(27-33)53-42-18-8-6-14-37(42)38-21-20-35(28-44(38)53)54-36-25-32(48(3,4)5)24-34(26-36)51-29-50-41-17-7-9-19-43(41)51/h6-29H,1-5H3
InChIKeyYZNGACSLVLMQHS-UHFFFAOYSA-N
MW701.87 g/mol
LogP12.32
Rot. Bonds5

About 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole

9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole (PubChem CID 171769181) has the molecular formula C48H39N5O and a molecular weight of 701.87 g/mol. Its IUPAC name is 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole.

Molecular Properties

Compound Name9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
PubChem CID171769181
Molecular FormulaC48H39N5O
Molecular Weight701.87 g/mol
Exact Mass701.32
IUPAC Name9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole
SMILESCc1cccc2c3cccc(C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cc(-n7cnc8ccccc87)cc(C(C)(C)C)c6)cc54)c3)c12
InChIInChI=1S/C48H39N5O/c1-30-12-10-15-39-40-16-11-13-31(2)47(40)52(46(30)39)33-22-23-49-45(27-33)53-42-18-8-6-14-37(42)38-21-20-35(28-44(38)53)54-36-25-32(48(3,4)5)24-34(26-36)51-29-50-41-17-7-9-19-43(41)51/h6-29H,1-5H3
InChIKeyYZNGACSLVLMQHS-UHFFFAOYSA-N
XLogP12.32
TPSA49.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 148690456
10-[9-[4-(1,8-dimethylcarbazol-9-yl)-2-pyridinyl]carbazol-2-yl]oxypyrazolo[1,5-f]phenanthridine
CID 171769293
2-[3-(benzimidazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;1-(3-bromophenyl)benzimidazole;9-(4-tert-butyl-2-pyridinyl)carbazol-2-ol;methane
CID 160810731
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153413715
2-[3-tert-butyl-5-[3-(3-tert-butylphenyl)-5,6-dimethyl-2H-benzimidazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 155651087
2-[3-tert-butyl-5-[4-(2,6-dimethylphenyl)-3-methyl-5-propan-2-ylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153417219
1,8-dimethyl-9-[2-[2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769115
2-[3-tert-butyl-5-(3-methyl-2H-triazol-1-yl)phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 140788878
1,2,7,8-tetramethyl-9-[2-[2-(3-pyridin-2-ylphenoxy)carbazol-9-yl]-4-pyridinyl]carbazole
CID 171769380
2-[3-tert-butyl-5-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 153415504
2-[3-tert-butyl-5-[4-(4-tert-butyl-2,6-dimethylphenyl)-3,5-dimethylpyrazol-1-yl]phenoxy]-9-(4-propan-2-yl-2-pyridinyl)carbazole
CID 153418028
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole?
The IUPAC name of 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole (CID 171769181) is 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole.
What is the SMILES notation for 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole?
The canonical SMILES for 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole is Cc1cccc2c3cccc(C)c3n(-c3ccnc(-n4c5ccccc5c5ccc(Oc6cc(-n7cnc8ccccc87)cc(C(C)(C)C)c6)cc54)c3)c12.
What is the InChIKey of 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole?
The InChIKey is YZNGACSLVLMQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N5O/c1-30-12-10-15-39-40-16-11-13-31(2)47(40)52(46(30)39)33-22-23-49-45(27-33)53-42-18-8-6-14-37(42)38-21-20-35(28-44(38)53)54-36-25-32(48(3,4)5)24-34(26-36)51-29-50-41-17-7-9-19-43(41)51/h6-29H,1-5H3.
What are the key properties of 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole?
9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole has a molecular weight of 701.87 g/mol, XLogP of 12.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[2-[3-(benzimidazol-1-yl)-5-tert-butylphenoxy]carbazol-9-yl]-4-pyridinyl]-1,8-dimethylcarbazole is sourced from PubChem (CID 171769181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).