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

C45H33N3OS2 — CID 167044878

IUPACN'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1cccc2c1sc1c(-c3cccc4c3sc3ccccc34)cccc12)c1ccc2oc3ccccc3c2c1)c1ccccc1
InChIInChI=1S/C45H33N3OS2/c46-44(27-11-2-1-3-12-27)48-45(28-23-24-39-37(25-28)30-14-4-6-21-38(30)49-39)47-26-29-13-8-16-33-34-18-10-20-36(43(34)51-41(29)33)35-19-9-17-32-31-15-5-7-22-40(31)50-42(32)35/h1-25,44-45,47-48H,26,46H2
InChIKeyRDVPJLGXIGHOCP-UHFFFAOYSA-N
MW695.91 g/mol
LogP12.02
Rot. Bonds8

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

N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine (PubChem CID 167044878) has the molecular formula C45H33N3OS2 and a molecular weight of 695.91 g/mol. Its IUPAC name is N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
PubChem CID167044878
Molecular FormulaC45H33N3OS2
Molecular Weight695.91 g/mol
Exact Mass695.21
IUPAC NameN'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine
SMILESNC(NC(NCc1cccc2c1sc1c(-c3cccc4c3sc3ccccc34)cccc12)c1ccc2oc3ccccc3c2c1)c1ccccc1
InChIInChI=1S/C45H33N3OS2/c46-44(27-11-2-1-3-12-27)48-45(28-23-24-39-37(25-28)30-14-4-6-21-38(30)49-39)47-26-29-13-8-16-33-34-18-10-20-36(43(34)51-41(29)33)35-19-9-17-32-31-15-5-7-22-40(31)50-42(32)35/h1-25,44-45,47-48H,26,46H2
InChIKeyRDVPJLGXIGHOCP-UHFFFAOYSA-N
XLogP12.02
TPSA63.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 512.02
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'-[[[6-(6-dibenzothiophen-2-yldibenzothiophen-4-yl)dibenzothiophen-1-yl]methylamino]-phenylmethyl]-1-phenylmethanediamine
CID 146327453
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
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
N-[2-[2-(dibenzothiophen-4-ylamino)phenyl]phenyl]dibenzofuran-2-amine
CID 129082368
2,8-bis(10-dibenzothiophen-4-ylanthracen-9-yl)dibenzofuran
CID 139572206
4-(7-dibenzothiophen-4-yltriphenylen-2-yl)dibenzothiophene;2-phenyl-8-triphenylen-2-yldibenzofuran;4-phenyl-6-triphenylen-2-yldibenzofuran;4-phenyl-6-triphenylen-2-yldibenzothiophene;2-triphenylen-2-yldibenzofuran
CID 158113882
2-(8-dibenzofuran-3-yldibenzofuran-3-yl)-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 162780089
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
2-(4-dibenzofuran-2-ylphenyl)-9-dibenzothiophen-4-yl-1,10-phenanthroline
CID 90050253
N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 168766762
2-dibenzothiophen-4-yl-4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 167346712

Frequently Asked Questions

What is the IUPAC name of N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine?
The IUPAC name of N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine (CID 167044878) is N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine is NC(NC(NCc1cccc2c1sc1c(-c3cccc4c3sc3ccccc34)cccc12)c1ccc2oc3ccccc3c2c1)c1ccccc1.
What is the InChIKey of N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine?
The InChIKey is RDVPJLGXIGHOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3OS2/c46-44(27-11-2-1-3-12-27)48-45(28-23-24-39-37(25-28)30-14-4-6-21-38(30)49-39)47-26-29-13-8-16-33-34-18-10-20-36(43(34)51-41(29)33)35-19-9-17-32-31-15-5-7-22-40(31)50-42(32)35/h1-25,44-45,47-48H,26,46H2.
What are the key properties of N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine?
N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine has a molecular weight of 695.91 g/mol, XLogP of 12.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[dibenzofuran-2-yl-[(6-dibenzothiophen-4-yldibenzothiophen-4-yl)methylamino]methyl]-1-phenylmethanediamine is sourced from PubChem (CID 167044878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).