2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline

C52H33NO2 — CID 167402524

About 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline

2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline (PubChem CID 167402524) has the molecular formula C52H33NO2 and a molecular weight of 737.04 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline
• PubChem CID: 167402524
• Molecular Formula: C52H33NO2
• Molecular Weight: 737.04 g/mol
• Exact Mass: 736.46
• IUPAC Name: 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c3c(oc4c([2H])c(-c5c([2H])c([2H])c(N(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c8c7oc7c([2H])c([2H])c([2H])c([2H])c78)c([2H])c6[2H])c([2H])c5[2H])c([2H])c([2H])c43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C52H33NO2/c1-3-12-35(13-4-1)47-33-48-44-31-26-37(32-50(44)55-52(48)45-18-8-7-16-42(45)47)34-22-27-39(28-23-34)53(38-14-5-2-6-15-38)40-29-24-36(25-30-40)41-19-11-20-46-43-17-9-10-21-49(43)54-51(41)46/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D
• InChIKey: ZZHPEUQYJCOVGX-KMMDZYIGSA-N
• XLogP: 15.11
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.04
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline?

The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline (CID 167402524) is 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline.

What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline?

The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2c([2H])c3c(oc4c([2H])c(-c5c([2H])c([2H])c(N(c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c8c7oc7c([2H])c([2H])c([2H])c([2H])c78)c([2H])c6[2H])c([2H])c5[2H])c([2H])c([2H])c43)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline?

The InChIKey is ZZHPEUQYJCOVGX-KMMDZYIGSA-N. The full InChI is InChI=1S/C52H33NO2/c1-3-12-35(13-4-1)47-33-48-44-31-26-37(32-50(44)55-52(48)45-18-8-7-16-42(45)47)34-22-27-39(28-23-34)53(38-14-5-2-6-15-38)40-29-24-36(25-30-40)41-19-11-20-46-43-17-9-10-21-49(43)54-51(41)46/h1-33H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D.

What are the key properties of 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline?

2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline has a molecular weight of 737.04 g/mol, XLogP of 15.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5,6-pentadeuterio-N-[2,3,5,6-tetradeuterio-4-(1,2,3,6,7,8,9-heptadeuteriodibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[1,2,3,4,6,7,8,10-octadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]aniline is sourced from PubChem (CID 167402524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).