2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline

C34H23NS — CID 129086273

IUPAC2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(Nc2ccc(-c3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C34H23NS/c1-2-7-28(8-3-1)35-29-18-14-24(15-19-29)23-10-12-25(13-11-23)27-17-21-33-32(22-27)31-20-16-26-6-4-5-9-30(26)34(31)36-33/h1-22,35H/i1D,2D,3D,7D,8D
InChIKeyGADDPHLBILELSQ-RCQSQLKUSA-N
MW482.66 g/mol
LogP10.29
Rot. Bonds4

About 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline

2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline (PubChem CID 129086273) has the molecular formula C34H23NS and a molecular weight of 482.66 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline
PubChem CID129086273
Molecular FormulaC34H23NS
Molecular Weight482.66 g/mol
Exact Mass482.19
IUPAC Name2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(Nc2ccc(-c3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C34H23NS/c1-2-7-28(8-3-1)35-29-18-14-24(15-19-29)23-10-12-25(13-11-23)27-17-21-33-32(22-27)31-20-16-26-6-4-5-9-30(26)34(31)36-33/h1-22,35H/i1D,2D,3D,7D,8D
InChIKeyGADDPHLBILELSQ-RCQSQLKUSA-N
XLogP10.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 510.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline?
The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline (CID 129086273) is 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline is [2H]c1c([2H])c([2H])c(Nc2ccc(-c3ccc(-c4ccc5sc6c7ccccc7ccc6c5c4)cc3)cc2)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline?
The InChIKey is GADDPHLBILELSQ-RCQSQLKUSA-N. The full InChI is InChI=1S/C34H23NS/c1-2-7-28(8-3-1)35-29-18-14-24(15-19-29)23-10-12-25(13-11-23)27-17-21-33-32(22-27)31-20-16-26-6-4-5-9-30(26)34(31)36-33/h1-22,35H/i1D,2D,3D,7D,8D.
What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline?
2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline has a molecular weight of 482.66 g/mol, XLogP of 10.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-N-[4-(4-naphtho[1,2-b][1]benzothiol-8-ylphenyl)phenyl]aniline is sourced from PubChem (CID 129086273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).