1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole

C60H37NOS — CID 177130448

About 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole (PubChem CID 177130448) has the molecular formula C60H37NOS and a molecular weight of 833.11 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
• PubChem CID: 177130448
• Molecular Formula: C60H37NOS
• Molecular Weight: 833.11 g/mol
• Exact Mass: 832.34
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4cccc5c4sc4ccc(-c6cccc7c6oc6ccccc67)cc45)c3)cc(-c3ccccc3-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C60H37NOS/c1-2-15-38(16-3-1)42-34-43(36-44(35-42)45-19-4-8-27-54(45)61-55-28-9-5-20-48(55)49-21-6-10-29-56(49)61)39-17-12-18-40(33-39)47-24-14-26-52-53-37-41(31-32-58(53)63-60(47)52)46-23-13-25-51-50-22-7-11-30-57(50)62-59(46)51/h1-37H/i1D,2D,3D,5D,6D,9D,10D,15D,16D,20D,21D,28D,29D
• InChIKey: YZUBRRBBEXAIBX-NQSFXOMISA-N
• XLogP: 17.39
• TPSA: 18.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.11
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole (CID 177130448) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole.

What is the SMILES notation for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole?

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4cccc5c4sc4ccc(-c6cccc7c6oc6ccccc67)cc45)c3)cc(-c3ccccc3-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c2)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole?

The InChIKey is YZUBRRBBEXAIBX-NQSFXOMISA-N. The full InChI is InChI=1S/C60H37NOS/c1-2-15-38(16-3-1)42-34-43(36-44(35-42)45-19-4-8-27-54(45)61-55-28-9-5-20-48(55)49-21-6-10-29-56(49)61)39-17-12-18-40(33-39)47-24-14-26-52-53-37-41(31-32-58(53)63-60(47)52)46-23-13-25-51-50-22-7-11-30-57(50)62-59(46)51/h1-37H/i1D,2D,3D,5D,6D,9D,10D,15D,16D,20D,21D,28D,29D.

What are the key properties of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole?

1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole has a molecular weight of 833.11 g/mol, XLogP of 17.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-[3-[3-(8-dibenzofuran-4-yldibenzothiophen-4-yl)phenyl]-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 177130448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).