3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole

C49H32N4O — CID 126746916

IUPAC3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESC1=CC(c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)n(-c5ccccc5)c5nc7ccccc7n65)ccc43)cc2)=C2Oc3ccccc3C2C1
InChIInChI=1S/C49H32N4O/c1-2-11-34(12-3-1)52-46-30-33(24-28-45(46)53-44-19-8-6-17-41(44)50-49(52)53)32-23-27-43-40(29-32)37-13-4-7-18-42(37)51(43)35-25-21-31(22-26-35)36-15-10-16-39-38-14-5-9-20-47(38)54-48(36)39/h1-15,17-30,39H,16H2
InChIKeyYKKYWGJCWXQTOT-UHFFFAOYSA-N
MW692.82 g/mol
LogP12.04
Rot. Bonds4

About 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole

3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 126746916) has the molecular formula C49H32N4O and a molecular weight of 692.82 g/mol. Its IUPAC name is 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID126746916
Molecular FormulaC49H32N4O
Molecular Weight692.82 g/mol
Exact Mass692.26
IUPAC Name3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESC1=CC(c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)n(-c5ccccc5)c5nc7ccccc7n65)ccc43)cc2)=C2Oc3ccccc3C2C1
InChIInChI=1S/C49H32N4O/c1-2-11-34(12-3-1)52-46-30-33(24-28-45(46)53-44-19-8-6-17-41(44)50-49(52)53)32-23-27-43-40(29-32)37-13-4-7-18-42(37)51(43)35-25-21-31(22-26-35)36-15-10-16-39-38-14-5-9-20-47(38)54-48(36)39/h1-15,17-30,39H,16H2
InChIKeyYKKYWGJCWXQTOT-UHFFFAOYSA-N
XLogP12.04
TPSA36.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole (CID 126746916) is 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole is C1=CC(c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)n(-c5ccccc5)c5nc7ccccc7n65)ccc43)cc2)=C2Oc3ccccc3C2C1.
What is the InChIKey of 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is YKKYWGJCWXQTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4O/c1-2-11-34(12-3-1)52-46-30-33(24-28-45(46)53-44-19-8-6-17-41(44)50-49(52)53)32-23-27-43-40(29-32)37-13-4-7-18-42(37)51(43)35-25-21-31(22-26-35)36-15-10-16-39-38-14-5-9-20-47(38)54-48(36)39/h1-15,17-30,39H,16H2.
What are the key properties of 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 692.82 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(1,9b-dihydrodibenzofuran-4-yl)phenyl]carbazol-3-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 126746916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).