3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine

C39H27F3N2S2 — CID 23593364

IUPAC3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
SMILESCc1ccc2c(c1)sc1cc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)ccc12
InChIInChI=1S/C39H27F3N2S2/c1-24-8-16-31-33-18-14-29(22-37(33)45-35(31)20-24)44(27-6-4-3-5-7-27)30-15-19-34-32-17-13-28(21-36(32)46-38(34)23-30)43(2)26-11-9-25(10-12-26)39(40,41)42/h3-23H,1-2H3
InChIKeyFFCXZPVOUABONN-UHFFFAOYSA-N
MW644.79 g/mol
LogP12.99
Rot. Bonds5

About 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine

3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (PubChem CID 23593364) has the molecular formula C39H27F3N2S2 and a molecular weight of 644.79 g/mol. Its IUPAC name is 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.

Molecular Properties

Compound Name3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
PubChem CID23593364
Molecular FormulaC39H27F3N2S2
Molecular Weight644.79 g/mol
Exact Mass644.16
IUPAC Name3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
SMILESCc1ccc2c(c1)sc1cc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)ccc12
InChIInChI=1S/C39H27F3N2S2/c1-24-8-16-31-33-18-14-29(22-37(33)45-35(31)20-24)44(27-6-4-3-5-7-27)30-15-19-34-32-17-13-28(21-36(32)46-38(34)23-30)43(2)26-11-9-25(10-12-26)39(40,41)42/h3-23H,1-2H3
InChIKeyFFCXZPVOUABONN-UHFFFAOYSA-N
XLogP12.99
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 512.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The IUPAC name of 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine (CID 23593364) is 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine.
What is the SMILES notation for 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The canonical SMILES for 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is Cc1ccc2c(c1)sc1cc(N(c3ccccc3)c3ccc4c(c3)sc3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc34)ccc12.
What is the InChIKey of 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
The InChIKey is FFCXZPVOUABONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27F3N2S2/c1-24-8-16-31-33-18-14-29(22-37(33)45-35(31)20-24)44(27-6-4-3-5-7-27)30-15-19-34-32-17-13-28(21-36(32)46-38(34)23-30)43(2)26-11-9-25(10-12-26)39(40,41)42/h3-23H,1-2H3.
What are the key properties of 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine?
3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine has a molecular weight of 644.79 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-7-N-(7-methyldibenzothiophen-3-yl)-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine is sourced from PubChem (CID 23593364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).