2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole

C61H47N5O2 — CID 171051761

IUPAC2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILES[C-]#[N+]c1cc2oc3c(-c4nc5ccccc5n4-c4ccc(-c5ccccc5)cc4C(C)(C)C)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3c2c2ccccc12
InChIInChI=1S/C61H47N5O2/c1-60(2,3)39-29-30-63-56(32-39)65-51-23-15-13-20-43(51)44-27-26-40(35-54(44)65)67-41-33-46-57-45-21-12-11-19-42(45)50(62-7)36-55(57)68-58(46)47(34-41)59-64-49-22-14-16-24-53(49)66(59)52-28-25-38(31-48(52)61(4,5)6)37-17-9-8-10-18-37/h8-36H,1-6H3
InChIKeyFXXGTYYRNFCRRS-UHFFFAOYSA-N
MW882.08 g/mol
LogP16.84
Rot. Bonds6

About 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole

2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole (PubChem CID 171051761) has the molecular formula C61H47N5O2 and a molecular weight of 882.08 g/mol. Its IUPAC name is 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole.

Molecular Properties

Compound Name2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole
PubChem CID171051761
Molecular FormulaC61H47N5O2
Molecular Weight882.08 g/mol
Exact Mass881.37
IUPAC Name2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole
SMILES[C-]#[N+]c1cc2oc3c(-c4nc5ccccc5n4-c4ccc(-c5ccccc5)cc4C(C)(C)C)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3c2c2ccccc12
InChIInChI=1S/C61H47N5O2/c1-60(2,3)39-29-30-63-56(32-39)65-51-23-15-13-20-43(51)44-27-26-40(35-54(44)65)67-41-33-46-57-45-21-12-11-19-42(45)50(62-7)36-55(57)68-58(46)47(34-41)59-64-49-22-14-16-24-53(49)66(59)52-28-25-38(31-48(52)61(4,5)6)37-17-9-8-10-18-37/h8-36H,1-6H3
InChIKeyFXXGTYYRNFCRRS-UHFFFAOYSA-N
XLogP16.84
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.08
LogP ≤ 516.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[7-phenyl-4-(4-propan-2-yl-2-pyridinyl)dibenzofuran-2-yl]oxycarbazole
CID 170904888
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4-diphenylphenyl)-2H-imidazol-1-yl]phenoxy]carbazole
CID 155651780
9-(4-tert-butyl-2-pyridinyl)-2-[4-(4-tert-butyl-2-pyridinyl)-6-deuterio-7-fluorodibenzofuran-2-yl]oxycarbazole
CID 177287879
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-5-isocyanophenoxy]-6-phenylcarbazole
CID 155636272
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
5-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-5-(2,6-diphenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169289295
9-(4-tert-butyl-2-pyridinyl)-2-[1-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]dibenzofuran-3-yl]oxycarbazole
CID 170524035
4-tert-butyl-11-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxynaphtho[2,1-c][1,5]naphthyridine
CID 155649959
2-tert-butyl-8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-methyl-[1]benzofuro[2,3-b]pyridine
CID 156668434
11-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-2,3-bis(2-methylphenyl)imidazo[1,2-f]phenanthridine
CID 163471213
2-[3-(benzimidazol-1-yl)-5-carbazol-9-ylphenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 148690456
3-(2-tert-butyl-4-phenylphenyl)-2-(1-methyldibenzofuran-4-yl)imidazo[4,5-c]pyridine
CID 156657222

Frequently Asked Questions

What is the IUPAC name of 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole?
The IUPAC name of 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole (CID 171051761) is 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole.
What is the SMILES notation for 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole?
The canonical SMILES for 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole is [C-]#[N+]c1cc2oc3c(-c4nc5ccccc5n4-c4ccc(-c5ccccc5)cc4C(C)(C)C)cc(Oc4ccc5c6ccccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc3c2c2ccccc12.
What is the InChIKey of 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole?
The InChIKey is FXXGTYYRNFCRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47N5O2/c1-60(2,3)39-29-30-63-56(32-39)65-51-23-15-13-20-43(51)44-27-26-40(35-54(44)65)67-41-33-46-57-45-21-12-11-19-42(45)50(62-7)36-55(57)68-58(46)47(34-41)59-64-49-22-14-16-24-53(49)66(59)52-28-25-38(31-48(52)61(4,5)6)37-17-9-8-10-18-37/h8-36H,1-6H3.
What are the key properties of 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole?
2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole has a molecular weight of 882.08 g/mol, XLogP of 16.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-5-isocyanonaphtho[2,1-b][1]benzofuran-10-yl]oxy-9-(4-tert-butyl-2-pyridinyl)carbazole is sourced from PubChem (CID 171051761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).