3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine

C46H34N2O2S — CID 23593302

IUPAC3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine
SMILESCc1ccc(N(c2ccc3c(c2)oc2cc(C)ccc23)c2ccc3c(c2)oc2cc(N(C)c4ccc5sc6ccccc6c5c4)ccc23)c(C)c1
InChIInChI=1S/C46H34N2O2S/c1-27-10-19-40(29(3)21-27)48(32-12-17-36-34-15-9-28(2)22-41(34)49-43(36)25-32)33-13-18-37-35-16-11-31(24-42(35)50-44(37)26-33)47(4)30-14-20-46-39(23-30)38-7-5-6-8-45(38)51-46/h5-26H,1-4H3
InChIKeyIRXGXMZVUIMAPW-UHFFFAOYSA-N
MW678.86 g/mol
LogP14.02
Rot. Bonds5

About 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine

3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine (PubChem CID 23593302) has the molecular formula C46H34N2O2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine.

Molecular Properties

Compound Name3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine
PubChem CID23593302
Molecular FormulaC46H34N2O2S
Molecular Weight678.86 g/mol
Exact Mass678.23
IUPAC Name3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine
SMILESCc1ccc(N(c2ccc3c(c2)oc2cc(C)ccc23)c2ccc3c(c2)oc2cc(N(C)c4ccc5sc6ccccc6c5c4)ccc23)c(C)c1
InChIInChI=1S/C46H34N2O2S/c1-27-10-19-40(29(3)21-27)48(32-12-17-36-34-15-9-28(2)22-41(34)49-43(36)25-32)33-13-18-37-35-16-11-31(24-42(35)50-44(37)26-33)47(4)30-14-20-46-39(23-30)38-7-5-6-8-45(38)51-46/h5-26H,1-4H3
InChIKeyIRXGXMZVUIMAPW-UHFFFAOYSA-N
XLogP14.02
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.86
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-dibenzofuran-2-yl-1-N-dibenzothiophen-2-yl-2-methyl-1-N,4-N-dinaphthalen-2-ylbenzene-1,4-diamine
CID 134471600
2-N,8-N-bis(2,4-dimethylphenyl)-2-N-methyl-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine;2-N-methyl-2-N,8-N-bis(3-methylphenyl)-8-N-[4-(4-methylphenyl)phenyl]dibenzothiophene-2,8-diamine
CID 157317728
N-[4-[4-(N-dibenzothiophen-2-ylanilino)naphthalen-1-yl]phenyl]-N-phenyldibenzofuran-3-amine
CID 153299753
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N-methyl-N-[4-[4-(N-[4-(4-methylphenyl)phenyl]anilino)phenyl]phenyl]dibenzothiophen-2-amine
CID 23593343
N-chrysen-3-yl-N-dibenzothiophen-2-yldibenzofuran-3-amine
CID 170137144
1-N,4-N,4-N-tri(dibenzofuran-3-yl)-2-methyl-1-N-phenylbenzene-1,4-diamine
CID 134471596
4-N-dibenzofuran-3-yl-2-methyl-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 134471591
8-N,8-N-bis(2,4-dimethylphenyl)-2-N-[4-[4-(4-methyl-N-(8-methyldibenzothiophen-2-yl)anilino)phenyl]phenyl]-2-N-(4-methylphenyl)dibenzothiophene-2,8-diamine
CID 23594519
3-N-dibenzofuran-3-yl-1-N-dibenzothiophen-2-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;3-N-dibenzothiophen-2-yl-1-N-dibenzothiophen-3-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
CID 160969253
2-N-dibenzofuran-2-yl-2-N-dibenzothiophen-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzofuran-3-yl-2-N-(4-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-3-yl-2-N-(3-methylphenyl)-7-N,7-N-diphenyldibenzothiophene-2,7-diamine;2-N-dibenzothiophen-2-yl-2-N-phenanthren-2-yl-7-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 159492093
1-N-dibenzofuran-3-yl-1-N,8-N,8-N-triphenyldibenzothiophene-1,8-diamine
CID 146580399

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine?
The IUPAC name of 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine (CID 23593302) is 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine.
What is the SMILES notation for 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine?
The canonical SMILES for 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine is Cc1ccc(N(c2ccc3c(c2)oc2cc(C)ccc23)c2ccc3c(c2)oc2cc(N(C)c4ccc5sc6ccccc6c5c4)ccc23)c(C)c1.
What is the InChIKey of 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine?
The InChIKey is IRXGXMZVUIMAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2O2S/c1-27-10-19-40(29(3)21-27)48(32-12-17-36-34-15-9-28(2)22-41(34)49-43(36)25-32)33-13-18-37-35-16-11-31(24-42(35)50-44(37)26-33)47(4)30-14-20-46-39(23-30)38-7-5-6-8-45(38)51-46/h5-26H,1-4H3.
What are the key properties of 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine?
3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine has a molecular weight of 678.86 g/mol, XLogP of 14.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-dibenzothiophen-2-yl-7-N-(2,4-dimethylphenyl)-3-N-methyl-7-N-(7-methyldibenzofuran-3-yl)dibenzofuran-3,7-diamine is sourced from PubChem (CID 23593302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).