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

C46H27NO — CID 171575607

IUPAC10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)oc4ccccc46)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)45(29)46(30)37)31-19-24-41-38(25-31)39-26-40-35-13-7-8-14-43(35)48-44(40)27-42(39)47(41)32-11-5-2-6-12-32/h1-27H/i15D,16D,17D,18D,20D,21D,22D,23D
InChIKeyDRJZTZBMNZGKLW-DTNNAXIMSA-N
MW617.78 g/mol
LogP12.91
Rot. Bonds3

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

10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole (PubChem CID 171575607) has the molecular formula C46H27NO and a molecular weight of 617.78 g/mol. Its IUPAC name is 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
PubChem CID171575607
Molecular FormulaC46H27NO
Molecular Weight617.78 g/mol
Exact Mass617.26
IUPAC Name10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)oc4ccccc46)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)45(29)46(30)37)31-19-24-41-38(25-31)39-26-40-35-13-7-8-14-43(35)48-44(40)27-42(39)47(41)32-11-5-2-6-12-32/h1-27H/i15D,16D,17D,18D,20D,21D,22D,23D
InChIKeyDRJZTZBMNZGKLW-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

7-phenyl-10-[4-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 134223336
10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 171575652
7-[4-(4-carbazol-9-ylphenyl)phenyl]-10-phenyl-[1]benzofuro[2,3-b]carbazole
CID 167192760
16-phenyl-20-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-12-oxa-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 134223333
10-(8-carbazol-9-yldibenzofuran-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134516179
2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 163733499
3-(8-dibenzofuran-2-yldibenzofuran-2-yl)-6,9-diphenylcarbazole
CID 71278016
2-methyl-7-phenyl-10-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)-[1]benzofuro[2,3-b]carbazole
CID 134223454
7-[4-(8-phenyldibenzofuran-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 171612092
10-[7,7-dimethyl-5-(4-phenylphenyl)indeno[2,1-b]carbazol-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223734
3-(2-dibenzofuran-2-ylphenyl)-9-phenylcarbazole
CID 139423478
2-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 134223413

Frequently Asked Questions

What is the IUPAC name of 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole (CID 171575607) is 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole is [2H]c1c([2H])c2c([2H])c([2H])c3c(-c4ccc5c(c4)c4cc6c(cc4n5-c4ccccc4)oc4ccccc46)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1ccccc1)c2c43.
What is the InChIKey of 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
The InChIKey is DRJZTZBMNZGKLW-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)45(29)46(30)37)31-19-24-41-38(25-31)39-26-40-35-13-7-8-14-43(35)48-44(40)27-42(39)47(41)32-11-5-2-6-12-32/h1-27H/i15D,16D,17D,18D,20D,21D,22D,23D.
What are the key properties of 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole?
10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]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 10-(2,3,4,5,7,8,9,10-octadeuterio-6-phenylpyren-1-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 171575607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).