8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole

C46H27NO — CID 171575677

IUPAC8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4ccc5oc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c5c4)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1ccccc1)c2c43
InChIInChI=1S/C46H27NO/c1-3-9-28(10-4-1)33-20-15-29-18-23-37-34(21-16-30-17-22-36(33)43(29)44(30)37)31-19-26-42-40(27-31)39-25-24-38-35-13-7-8-14-41(35)47(45(38)46(39)48-42)32-11-5-2-6-12-32/h1-27H/i15D,16D,17D,18D,20D,21D,22D,23D
InChIKeyRFNTYXLUDPOLGM-DTNNAXIMSA-N
MW617.78 g/mol
LogP12.91
Rot. Bonds3

About 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole

8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole (PubChem CID 171575677) has the molecular formula C46H27NO and a molecular weight of 617.78 g/mol. Its IUPAC name is 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
PubChem CID171575677
Molecular FormulaC46H27NO
Molecular Weight617.78 g/mol
Exact Mass617.26
IUPAC Name8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4ccc5oc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c5c4)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1ccccc1)c2c43
InChIInChI=1S/C46H27NO/c1-3-9-28(10-4-1)33-20-15-29-18-23-37-34(21-16-30-17-22-36(33)43(29)44(30)37)31-19-26-42-40(27-31)39-25-24-38-35-13-7-8-14-41(35)47(45(38)46(39)48-42)32-11-5-2-6-12-32/h1-27H/i15D,16D,17D,18D,20D,21D,22D,23D
InChIKeyRFNTYXLUDPOLGM-DTNNAXIMSA-N
XLogP12.91
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.78
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 171575607
10-phenyl-8-(6-phenyldibenzofuran-4-yl)-[1]benzofuro[3,2-b]indole
CID 164828443
12-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 176780527
8-[4-(2,6-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 153460204
12-phenyl-3-[3-(6-phenylpyren-1-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 171575602
12-[4-(4-deuteriodibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 171612100
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-[3-(4-dibenzofuran-2-ylphenyl)phenyl]-[1]benzofuro[2,3-a]carbazole
CID 163763332
9-[4-dibenzofuran-2-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163603085
9-phenyl-1-[4-phenyl-6-(6-phenyldibenzofuran-2-yl)-1,3,5-triazin-2-yl]carbazole
CID 162699405
10-phenyl-8-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzofuro[3,2-b]indole
CID 164828306
10-phenyl-2-(6-phenylpyren-1-yl)-[1]benzofuro[3,2-b]indole
CID 171466925

Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole (CID 171575677) is 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole is [2H]c1c([2H])c2c([2H])c([2H])c3c(-c4ccc5oc6c(ccc7c8ccccc8n(-c8ccccc8)c76)c5c4)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1ccccc1)c2c43.
What is the InChIKey of 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole?
The InChIKey is RFNTYXLUDPOLGM-DTNNAXIMSA-N. The full InChI is InChI=1S/C46H27NO/c1-3-9-28(10-4-1)33-20-15-29-18-23-37-34(21-16-30-17-22-36(33)43(29)44(30)37)31-19-26-42-40(27-31)39-25-24-38-35-13-7-8-14-41(35)47(45(38)46(39)48-42)32-11-5-2-6-12-32/h1-27H/i15D,16D,17D,18D,20D,21D,22D,23D.
What are the key properties of 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole?
8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole has a molecular weight of 617.78 g/mol, XLogP of 12.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 171575677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).