12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

C36H21NO2 — CID 171612100

IUPAC12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILES[2H]c1cc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)cc2c1oc1ccccc12
InChIInChI=1S/C36H21NO2/c1-4-10-31-25(7-1)28-18-19-29-26-8-2-6-12-33(26)39-36(29)35(28)37(31)24-16-13-22(14-17-24)23-15-20-34-30(21-23)27-9-3-5-11-32(27)38-34/h1-21H/i20D
InChIKeyNYCTXFXFOXFUAZ-YVHRXSIGSA-N
MW500.58 g/mol
LogP10.25
Rot. Bonds2

About 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole

12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 171612100) has the molecular formula C36H21NO2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
PubChem CID171612100
Molecular FormulaC36H21NO2
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
SMILES[2H]c1cc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)cc2c1oc1ccccc12
InChIInChI=1S/C36H21NO2/c1-4-10-31-25(7-1)28-18-19-29-26-8-2-6-12-33(26)39-36(29)35(28)37(31)24-16-13-22(14-17-24)23-15-20-34-30(21-23)27-9-3-5-11-32(27)38-34/h1-21H/i20D
InChIKeyNYCTXFXFOXFUAZ-YVHRXSIGSA-N
XLogP10.25
TPSA31.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 510.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

12-[4-[4-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166509852
12-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163763332
12-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510073
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 166510159
12-[4-(4-carbazol-9-ylphenyl)phenyl]-2-[4-[11-[4-(4-carbazol-9-ylphenyl)phenyl]-[1]benzofuro[3,2-b]carbazol-2-yl]phenyl]-9-phenyl-[1]benzofuro[2,3-a]carbazole
CID 167193369
7-[4-[4-[2-[4-[3-[9-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]phenyl]-7-phenylcarbazol-2-yl]phenyl]phenyl]-7-phenylcarbazol-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 167192720
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126580353
8-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-12-[4-(3-phenylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163611677
12,18-di(dibenzofuran-2-yl)-15-oxa-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 121286461
9-[4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163603085
12-(3-triphenylen-2-ylphenyl)-[1]benzofuro[2,3-a]carbazole
CID 122548581
9-[4-(4-dibenzofuran-2-ylphenyl)phenyl]carbazole
CID 163531288

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole (CID 171612100) is 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is [2H]c1cc(-c2ccc(-n3c4ccccc4c4ccc5c6ccccc6oc5c43)cc2)cc2c1oc1ccccc12.
What is the InChIKey of 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is NYCTXFXFOXFUAZ-YVHRXSIGSA-N. The full InChI is InChI=1S/C36H21NO2/c1-4-10-31-25(7-1)28-18-19-29-26-8-2-6-12-33(26)39-36(29)35(28)37(31)24-16-13-22(14-17-24)23-15-20-34-30(21-23)27-9-3-5-11-32(27)38-34/h1-21H/i20D.
What are the key properties of 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole?
12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 500.58 g/mol, XLogP of 10.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 171612100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).