17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene

C46H28N2O — CID 170532652

About 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene

17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene (PubChem CID 170532652) has the molecular formula C46H28N2O and a molecular weight of 629.77 g/mol. Its IUPAC name is 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene.

Molecular Properties

• Compound Name: 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
• PubChem CID: 170532652
• Molecular Formula: C46H28N2O
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.25
• IUPAC Name: 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c6cccc7c6c(cc4n5-c4ccccc4)Oc4ccccc4-7)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C46H28N2O/c1-3-12-31(13-4-1)47-39-20-9-7-16-33(39)37-26-29(22-24-40(37)47)30-23-25-41-38(27-30)45-36-19-11-18-35-34-17-8-10-21-43(34)49-44(46(35)36)28-42(45)48(41)32-14-5-2-6-15-32/h1-28H/i1D,3D,4D,12D,13D
• InChIKey: DFPHGNRDLOWWOX-ZILYGSRPSA-N
• XLogP: 12.47
• TPSA: 19.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

The IUPAC name of 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene (CID 170532652) is 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene.

What is the SMILES notation for 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

The canonical SMILES for 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene is [2H]c1c([2H])c([2H])c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4c6cccc7c6c(cc4n5-c4ccccc4)Oc4ccccc4-7)ccc32)c([2H])c1[2H].

What is the InChIKey of 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

The InChIKey is DFPHGNRDLOWWOX-ZILYGSRPSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-12-31(13-4-1)47-39-20-9-7-16-33(39)37-26-29(22-24-40(37)47)30-23-25-41-38(27-30)45-36-19-11-18-35-34-17-8-10-21-43(34)49-44(46(35)36)28-42(45)48(41)32-14-5-2-6-15-32/h1-28H/i1D,3D,4D,12D,13D.

What are the key properties of 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene?

17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene has a molecular weight of 629.77 g/mol, XLogP of 12.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]-21-phenyl-2-oxa-21-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(24),3,5,7,9,11,13,15(20),16,18,22-undecaene is sourced from PubChem (CID 170532652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).