N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine

C45H33N3S3 — CID 167044992

IUPACN'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1ccc2c(c1)sc1ccc(-c3cccc4c3sc3ccccc34)cc12)c1ccccc1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C45H33N3S3/c46-44(30-18-21-34-32-11-4-6-15-38(32)49-42(34)25-30)48-45(28-9-2-1-3-10-28)47-26-27-17-20-35-37-24-29(19-22-40(37)50-41(35)23-27)31-13-8-14-36-33-12-5-7-16-39(33)51-43(31)36/h1-25,44-45,47-48H,26,46H2
InChIKeyCVAUCNQIVFEMHV-UHFFFAOYSA-N
MW711.98 g/mol
LogP12.49
Rot. Bonds8

About N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine

N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine (PubChem CID 167044992) has the molecular formula C45H33N3S3 and a molecular weight of 711.98 g/mol. Its IUPAC name is N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine
PubChem CID167044992
Molecular FormulaC45H33N3S3
Molecular Weight711.98 g/mol
Exact Mass711.18
IUPAC NameN'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1ccc2c(c1)sc1ccc(-c3cccc4c3sc3ccccc34)cc12)c1ccccc1)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C45H33N3S3/c46-44(30-18-21-34-32-11-4-6-15-38(32)49-42(34)25-30)48-45(28-9-2-1-3-10-28)47-26-27-17-20-35-37-24-29(19-22-40(37)50-41(35)23-27)31-13-8-14-36-33-12-5-7-16-39(33)51-43(31)36/h1-25,44-45,47-48H,26,46H2
InChIKeyCVAUCNQIVFEMHV-UHFFFAOYSA-N
XLogP12.49
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.98
LogP ≤ 512.49
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'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
CID 146327453
1-phenyl-N'-[[4-[(2-phenyldibenzothiophen-3-yl)amino]phenyl]-[(4-phenylphenyl)methylamino]methyl]methanediamine
CID 118534115
2-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene
CID 155401257
N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
CID 167044878
2-[3-dibenzothiophen-2-yl-5-[4-[1-(4-dibenzothiophen-4-ylphenyl)-3-phenylpropan-2-yl]phenyl]phenyl]dibenzothiophene
CID 163477743
2-dibenzothiophen-3-yl-4-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)-6-phenyl-1,3,5-triazinane
CID 146544028
4-dibenzothiophen-2-yl-6-phenyl-2-[4-[(4-phenylphenyl)methyl]phenyl]dibenzothiophene
CID 148698992
2-[3-(8-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377191
2-(8-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952729
3-benzyl-6-dibenzothiophen-2-yl-4-dibenzothiophen-3-yldibenzothiophene
CID 167606627
6-[3-(4-phenylphenyl)phenyl]-2-triphenylen-2-yldibenzothiophene
CID 118349922

Frequently Asked Questions

What is the IUPAC name of N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine?
The IUPAC name of N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine (CID 167044992) is N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine is NC(NC(NCc1ccc2c(c1)sc1ccc(-c3cccc4c3sc3ccccc34)cc12)c1ccccc1)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine?
The InChIKey is CVAUCNQIVFEMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3S3/c46-44(30-18-21-34-32-11-4-6-15-38(32)49-42(34)25-30)48-45(28-9-2-1-3-10-28)47-26-27-17-20-35-37-24-29(19-22-40(37)50-41(35)23-27)31-13-8-14-36-33-12-5-7-16-39(33)51-43(31)36/h1-25,44-45,47-48H,26,46H2.
What are the key properties of N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine?
N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine has a molecular weight of 711.98 g/mol, XLogP of 12.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(dibenzothiophen-3-yl)methyl]-N-[(8-dibenzothiophen-4-yldibenzothiophen-3-yl)methyl]-1-phenylmethanediamine is sourced from PubChem (CID 167044992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).