1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine

C46H29NOS — CID 176844358

About 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine

1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine (PubChem CID 176844358) has the molecular formula C46H29NOS and a molecular weight of 668.96 g/mol. Its IUPAC name is 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine.

Molecular Properties

• Compound Name: 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine
• PubChem CID: 176844358
• Molecular Formula: C46H29NOS
• Molecular Weight: 668.96 g/mol
• Exact Mass: 668.35
• IUPAC Name: 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine
• SMILES: [2H]c1cc(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4oc5c([2H])c(-c6c([2H])cc([2H])c([2H])c6[2H])c6cc([2H])c([2H])c([2H])c6c5c4c3[2H])c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])cc34)c([2H])c2[2H])c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H29NOS/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)47(41-20-11-19-38-36-17-9-10-21-44(36)49-46(38)41)34-26-27-42-40(28-34)45-37-18-8-7-16-35(37)39(29-43(45)48-42)32-14-5-2-6-15-32/h1-29H/i1D,2D,3D,4D,5D,7D,8D,9D,10D,11D,12D,14D,15D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D
• InChIKey: FMRWSLOSVVHUQO-ABZFRRMCSA-N
• XLogP: 13.91
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.96
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine?

The IUPAC name of 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine (CID 176844358) is 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine.

What is the SMILES notation for 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine?

The canonical SMILES for 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine is [2H]c1cc(-c2c([2H])c([2H])c(N(c3c([2H])c([2H])c4oc5c([2H])c(-c6c([2H])cc([2H])c([2H])c6[2H])c6cc([2H])c([2H])c([2H])c6c5c4c3[2H])c3c([2H])c([2H])c([2H])c4c3sc3c([2H])c([2H])c([2H])cc34)c([2H])c2[2H])c([2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine?

The InChIKey is FMRWSLOSVVHUQO-ABZFRRMCSA-N. The full InChI is InChI=1S/C46H29NOS/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)47(41-20-11-19-38-36-17-9-10-21-44(36)49-46(38)41)34-26-27-42-40(28-34)45-37-18-8-7-16-35(37)39(29-43(45)48-42)32-14-5-2-6-15-32/h1-29H/i1D,2D,3D,4D,5D,7D,8D,9D,10D,11D,12D,14D,15D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D.

What are the key properties of 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine?

1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine has a molecular weight of 668.96 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,6,8,9,11-heptadeuterio-N-(1,2,3,6,7,8-hexadeuteriodibenzothiophen-4-yl)-5-(2,3,4,6-tetradeuteriophenyl)-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5-tetradeuteriophenyl)phenyl]naphtho[2,1-b][1]benzofuran-10-amine is sourced from PubChem (CID 176844358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).