N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine

C51H37N3S3 — CID 146327451

IUPACN'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine
SMILESNC(NC(NCc1ccccc1)c1ccccc1)c1ccc2sc3c(-c4cccc5c4sc4c(-c6ccc7c(c6)sc6ccccc67)cccc45)cccc3c2c1
InChIInChI=1S/C51H37N3S3/c52-50(54-51(32-14-5-2-6-15-32)53-30-31-12-3-1-4-13-31)34-25-27-45-43(28-34)42-22-11-19-39(48(42)56-45)41-21-10-20-40-38-18-9-17-35(47(38)57-49(40)41)33-24-26-37-36-16-7-8-23-44(36)55-46(37)29-33/h1-29,50-51,53-54H,30,52H2
InChIKeyJODDOPQAXLOHSV-UHFFFAOYSA-N
MW788.08 g/mol
LogP14.16
Rot. Bonds9

About N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine

N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine (PubChem CID 146327451) has the molecular formula C51H37N3S3 and a molecular weight of 788.08 g/mol. Its IUPAC name is N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine
PubChem CID146327451
Molecular FormulaC51H37N3S3
Molecular Weight788.08 g/mol
Exact Mass787.21
IUPAC NameN'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine
SMILESNC(NC(NCc1ccccc1)c1ccccc1)c1ccc2sc3c(-c4cccc5c4sc4c(-c6ccc7c(c6)sc6ccccc67)cccc45)cccc3c2c1
InChIInChI=1S/C51H37N3S3/c52-50(54-51(32-14-5-2-6-15-32)53-30-31-12-3-1-4-13-31)34-25-27-45-43(28-34)42-22-11-19-39(48(42)56-45)41-21-10-20-40-38-18-9-17-35(47(38)57-49(40)41)33-24-26-37-36-16-7-8-23-44(36)55-46(37)29-33/h1-29,50-51,53-54H,30,52H2
InChIKeyJODDOPQAXLOHSV-UHFFFAOYSA-N
XLogP14.16
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.08
LogP ≤ 514.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine
CID 167044992
N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
CID 146327453
N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
CID 167044878
1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
CID 118534115
3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene
CID 167606627
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene
CID 163477743
7-dibenzothiophen-4-yl-N,N-bis(4-phenylphenyl)dibenzothiophen-3-amine
CID 159997970
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
2-[6-[4-[6-(3-dibenzothiophen-4-ylphenyl)triphenylen-2-yl]-3-(6-phenyldibenzothiophen-4-yl)phenyl]triphenylen-2-yl]-6-triphenylen-2-yldibenzothiophene
CID 134203852

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine?
The IUPAC name of N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine (CID 146327451) is N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine.
What is the SMILES notation for N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine?
The canonical SMILES for N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine is NC(NC(NCc1ccccc1)c1ccccc1)c1ccc2sc3c(-c4cccc5c4sc4c(-c6ccc7c(c6)sc6ccccc67)cccc45)cccc3c2c1.
What is the InChIKey of N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine?
The InChIKey is JODDOPQAXLOHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3S3/c52-50(54-51(32-14-5-2-6-15-32)53-30-31-12-3-1-4-13-31)34-25-27-45-43(28-34)42-22-11-19-39(48(42)56-45)41-21-10-20-40-38-18-9-17-35(47(38)57-49(40)41)33-24-26-37-36-16-7-8-23-44(36)55-46(37)29-33/h1-29,50-51,53-54H,30,52H2.
What are the key properties of N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine?
N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine has a molecular weight of 788.08 g/mol, XLogP of 14.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine is sourced from PubChem (CID 146327451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).