N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine

C51H37N3S3 — CID 146327453

IUPACN'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1cccc2sc3c(-c4cccc5c4sc4c(-c6ccc7sc8ccccc8c7c6)cccc45)cccc3c12)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H37N3S3/c52-50(31-13-3-1-4-14-31)54-51(32-15-5-2-6-16-32)53-30-34-17-9-26-45-46(34)41-24-12-23-40(49(41)56-45)39-22-11-21-38-37-20-10-19-35(47(37)57-48(38)39)33-27-28-44-42(29-33)36-18-7-8-25-43(36)55-44/h1-29,50-51,53-54H,30,52H2
InChIKeyQNGIWEULVIAMFO-UHFFFAOYSA-N
MW788.08 g/mol
LogP14.16
Rot. Bonds9

About N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine

N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine (PubChem CID 146327453) has the molecular formula C51H37N3S3 and a molecular weight of 788.08 g/mol. Its IUPAC name is N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
PubChem CID146327453
Molecular FormulaC51H37N3S3
Molecular Weight788.08 g/mol
Exact Mass787.21
IUPAC NameN'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1cccc2sc3c(-c4cccc5c4sc4c(-c6ccc7sc8ccccc8c7c6)cccc45)cccc3c12)c1ccccc1)c1ccccc1
InChIInChI=1S/C51H37N3S3/c52-50(31-13-3-1-4-14-31)54-51(32-15-5-2-6-16-32)53-30-34-17-9-26-45-46(34)41-24-12-23-40(49(41)56-45)39-22-11-21-38-37-20-10-19-35(47(37)57-48(38)39)33-27-28-44-42(29-33)36-18-7-8-25-43(36)55-44/h1-29,50-51,53-54H,30,52H2
InChIKeyQNGIWEULVIAMFO-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-[6-(6-dibenzothiophen-3-yldibenzothiophen-4-yl)dibenzothiophen-2-yl]methyl]-N-benzyl-1-phenylmethanediamine
CID 146327451
N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine
CID 167044992
N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
CID 167044878
6-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-2-[6-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophen-1-yl]dibenzothiophene
CID 153066120
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
4-[4-[8-(3-dibenzothiophen-4-ylphenyl)dibenzothiophen-2-yl]phenyl]-N,N-diphenylaniline
CID 90076337
3-dibenzothiophen-1-yl-N-phenylaniline;3-dibenzothiophen-2-yl-N-phenylaniline;4-dibenzothiophen-4-yl-N-phenylaniline;3-(3-dibenzothiophen-1-ylphenyl)-N-phenylaniline
CID 167592386
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 90351007
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
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381

Frequently Asked Questions

What is the IUPAC name of N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine?
The IUPAC name of N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine (CID 146327453) is N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine is NC(NC(NCc1cccc2sc3c(-c4cccc5c4sc4c(-c6ccc7sc8ccccc8c7c6)cccc45)cccc3c12)c1ccccc1)c1ccccc1.
What is the InChIKey of N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine?
The InChIKey is QNGIWEULVIAMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3S3/c52-50(31-13-3-1-4-14-31)54-51(32-15-5-2-6-16-32)53-30-34-17-9-26-45-46(34)41-24-12-23-40(49(41)56-45)39-22-11-21-38-37-20-10-19-35(47(37)57-48(38)39)33-27-28-44-42(29-33)36-18-7-8-25-43(36)55-44/h1-29,50-51,53-54H,30,52H2.
What are the key properties of N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine?
N'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-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'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine is sourced from PubChem (CID 146327453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).