2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole

C50H46N4O — CID 170904074

IUPAC2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)nc2c3ccccc3ccc21
InChIInChI=1S/C50H46N4O/c1-31(2)38-19-13-20-39(32(3)4)48(38)54-44-25-22-33-14-8-9-17-40(33)47(44)52-49(54)34-15-12-16-36(28-34)55-37-23-24-42-41-18-10-11-21-43(41)53(45(42)30-37)46-29-35(26-27-51-46)50(5,6)7/h8-32H,1-7H3
InChIKeyLLHFJJIFNXASQV-UHFFFAOYSA-N
MW718.95 g/mol
LogP13.67
Rot. Bonds7

About 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole

2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole (PubChem CID 170904074) has the molecular formula C50H46N4O and a molecular weight of 718.95 g/mol. Its IUPAC name is 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole.

Molecular Properties

Compound Name2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
PubChem CID170904074
Molecular FormulaC50H46N4O
Molecular Weight718.95 g/mol
Exact Mass718.37
IUPAC Name2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)nc2c3ccccc3ccc21
InChIInChI=1S/C50H46N4O/c1-31(2)38-19-13-20-39(32(3)4)48(38)54-44-25-22-33-14-8-9-17-40(33)47(44)52-49(54)34-15-12-16-36(28-34)55-37-23-24-42-41-18-10-11-21-43(41)53(45(42)30-37)46-29-35(26-27-51-46)50(5,6)7/h8-32H,1-7H3
InChIKeyLLHFJJIFNXASQV-UHFFFAOYSA-N
XLogP13.67
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.95
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole
CID 155652369
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenyl-1,2,4-triazol-4-yl)phenoxy]carbazole
CID 170654633
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-5,6-dimethyl-2H-benzimidazol-1-yl]-5-(2-propan-2-ylphenyl)phenoxy]carbazole
CID 155651318
9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole
CID 175868734
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-phenanthren-2-yl-2H-benzimidazol-1-yl)phenoxy]carbazole
CID 176782620
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4-phenyl-3,5-di(propan-2-yl)pyrazol-1-yl]phenoxy]carbazole
CID 153415156
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dimethylphenyl)benzimidazol-3-ium-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]carbazole chloride
CID 138559328
4-tert-butyl-11-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxynaphtho[2,1-c][1,5]naphthyridine
CID 155649959
2-[3-[4-(2-tert-butylphenyl)-2,3-dihydroquinoxalin-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 168805636
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-2H-imidazol-1-yl]-5-[2,6-di(propan-2-yl)phenyl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 157334163
2-[3-[(5S)-5-benzhydryl-1-[2,6-di(propan-2-yl)phenyl]-4,4,5-trimethylimidazol-2-yl]-5-propan-2-ylphenoxy]-6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170934958

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole?
The IUPAC name of 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole (CID 170904074) is 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole.
What is the SMILES notation for 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole?
The canonical SMILES for 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole is CC(C)c1cccc(C(C)C)c1-n1c(-c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4c3)c2)nc2c3ccccc3ccc21.
What is the InChIKey of 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole?
The InChIKey is LLHFJJIFNXASQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N4O/c1-31(2)38-19-13-20-39(32(3)4)48(38)54-44-25-22-33-14-8-9-17-40(33)47(44)52-49(54)34-15-12-16-36(28-34)55-37-23-24-42-41-18-10-11-21-43(41)53(45(42)30-37)46-29-35(26-27-51-46)50(5,6)7/h8-32H,1-7H3.
What are the key properties of 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole?
2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole has a molecular weight of 718.95 g/mol, XLogP of 13.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazole is sourced from PubChem (CID 170904074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).