7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine

C42H35F3N2S — CID 23593269

IUPAC7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C42H35F3N2S/c1-28-10-20-35(21-11-28)48-36-22-16-32(17-23-36)47(31-8-6-5-7-9-31)34-19-25-38-37-24-18-33(26-39(37)41(2,3)40(38)27-34)46(4)30-14-12-29(13-15-30)42(43,44)45/h5-27H,1-4H3
InChIKeyMGHVHSKEAIYCEH-UHFFFAOYSA-N
MW656.82 g/mol
LogP12.71
Rot. Bonds7

About 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine

7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine (PubChem CID 23593269) has the molecular formula C42H35F3N2S and a molecular weight of 656.82 g/mol. Its IUPAC name is 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine.

Molecular Properties

Compound Name7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
PubChem CID23593269
Molecular FormulaC42H35F3N2S
Molecular Weight656.82 g/mol
Exact Mass656.25
IUPAC Name7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine
SMILESCc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc3-4)cc2)cc1
InChIInChI=1S/C42H35F3N2S/c1-28-10-20-35(21-11-28)48-36-22-16-32(17-23-36)47(31-8-6-5-7-9-31)34-19-25-38-37-24-18-33(26-39(37)41(2,3)40(38)27-34)46(4)30-14-12-29(13-15-30)42(43,44)45/h5-27H,1-4H3
InChIKeyMGHVHSKEAIYCEH-UHFFFAOYSA-N
XLogP12.71
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.82
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
The IUPAC name of 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine (CID 23593269) is 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine.
What is the SMILES notation for 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
The canonical SMILES for 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine is Cc1ccc(Sc2ccc(N(c3ccccc3)c3ccc4c(c3)C(C)(C)c3cc(N(C)c5ccc(C(F)(F)F)cc5)ccc3-4)cc2)cc1.
What is the InChIKey of 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
The InChIKey is MGHVHSKEAIYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3N2S/c1-28-10-20-35(21-11-28)48-36-22-16-32(17-23-36)47(31-8-6-5-7-9-31)34-19-25-38-37-24-18-33(26-39(37)41(2,3)40(38)27-34)46(4)30-14-12-29(13-15-30)42(43,44)45/h5-27H,1-4H3.
What are the key properties of 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine?
7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine has a molecular weight of 656.82 g/mol, XLogP of 12.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,9,9-trimethyl-2-N-[4-(4-methylphenyl)sulfanylphenyl]-2-N-phenyl-7-N-[4-(trifluoromethyl)phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 23593269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).