N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine

C46H29NS2 — CID 177287318

About N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine

N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine (PubChem CID 177287318) has the molecular formula C46H29NS2 and a molecular weight of 674.97 g/mol. Its IUPAC name is N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine
• PubChem CID: 177287318
• Molecular Formula: C46H29NS2
• Molecular Weight: 674.97 g/mol
• Exact Mass: 674.27
• IUPAC Name: N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c(-c3c([2H])c([2H])c(N(c4ccc5c(c4)sc4ccccc45)c4ccc5c(c4)sc4ccccc45)c([2H])c3[2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H29NS2/c1-2-10-30(11-3-1)41-26-32-12-4-5-13-33(32)27-42(41)31-18-20-34(21-19-31)47(35-22-24-39-37-14-6-8-16-43(37)48-45(39)28-35)36-23-25-40-38-15-7-9-17-44(38)49-46(40)29-36/h1-29H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,18D,19D,20D,21D,26D,27D
• InChIKey: ROUUNCFYCPSDHQ-CJTSTRHLSA-N
• XLogP: 14.38
• TPSA: 3.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.97
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine?

The IUPAC name of N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine (CID 177287318) is N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine.

What is the SMILES notation for N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine?

The canonical SMILES for N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine is [2H]c1c([2H])c([2H])c(-c2c(-c3c([2H])c([2H])c(N(c4ccc5c(c4)sc4ccccc45)c4ccc5c(c4)sc4ccccc45)c([2H])c3[2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H].

What is the InChIKey of N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine?

The InChIKey is ROUUNCFYCPSDHQ-CJTSTRHLSA-N. The full InChI is InChI=1S/C46H29NS2/c1-2-10-30(11-3-1)41-26-32-12-4-5-13-33(32)27-42(41)31-18-20-34(21-19-31)47(35-22-24-39-37-14-6-8-16-43(37)48-45(39)28-35)36-23-25-40-38-15-7-9-17-44(38)49-46(40)29-36/h1-29H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,18D,19D,20D,21D,26D,27D.

What are the key properties of N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine?

N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine has a molecular weight of 674.97 g/mol, XLogP of 14.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzothiophen-3-yl-N-[2,3,5,6-tetradeuterio-4-[1,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 177287318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).