4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

C95H68F6N6S2 — CID 20778262

IUPAC4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESCc1sc2cc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C95H68F6N6S2/c1-65-89(85-61-59-83(63-87(85)108-65)106(79-51-43-75(44-52-79)102(67-27-11-3-12-28-67)68-29-13-4-14-30-68)80-53-45-76(46-54-80)103(69-31-15-5-16-32-69)70-33-17-6-18-34-70)91-92(94(98,99)95(100,101)93(91,96)97)90-66(2)109-88-64-84(60-62-86(88)90)107(81-55-47-77(48-56-81)104(71-35-19-7-20-36-71)72-37-21-8-22-38-72)82-57-49-78(50-58-82)105(73-39-23-9-24-40-73)74-41-25-10-26-42-74/h3-64H,1-2H3
InChIKeyNMIANKFWYNEHSU-UHFFFAOYSA-N
MW1471.75 g/mol
LogP29.38
Rot. Bonds20

About 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (PubChem CID 20778262) has the molecular formula C95H68F6N6S2 and a molecular weight of 1471.75 g/mol. Its IUPAC name is 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
PubChem CID20778262
Molecular FormulaC95H68F6N6S2
Molecular Weight1471.75 g/mol
Exact Mass1470.49
IUPAC Name4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
SMILESCc1sc2cc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C95H68F6N6S2/c1-65-89(85-61-59-83(63-87(85)108-65)106(79-51-43-75(44-52-79)102(67-27-11-3-12-28-67)68-29-13-4-14-30-68)80-53-45-76(46-54-80)103(69-31-15-5-16-32-69)70-33-17-6-18-34-70)91-92(94(98,99)95(100,101)93(91,96)97)90-66(2)109-88-64-84(60-62-86(88)90)107(81-55-47-77(48-56-81)104(71-35-19-7-20-36-71)72-37-21-8-22-38-72)82-57-49-78(50-58-82)105(73-39-23-9-24-40-73)74-41-25-10-26-42-74/h3-64H,1-2H3
InChIKeyNMIANKFWYNEHSU-UHFFFAOYSA-N
XLogP29.38
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001471.75
LogP ≤ 529.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (CID 20778262) is 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is Cc1sc2cc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc2c1C1=C(c2c(C)sc3cc(N(c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
The InChIKey is NMIANKFWYNEHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H68F6N6S2/c1-65-89(85-61-59-83(63-87(85)108-65)106(79-51-43-75(44-52-79)102(67-27-11-3-12-28-67)68-29-13-4-14-30-68)80-53-45-76(46-54-80)103(69-31-15-5-16-32-69)70-33-17-6-18-34-70)91-92(94(98,99)95(100,101)93(91,96)97)90-66(2)109-88-64-84(60-62-86(88)90)107(81-55-47-77(48-56-81)104(71-35-19-7-20-36-71)72-37-21-8-22-38-72)82-57-49-78(50-58-82)105(73-39-23-9-24-40-73)74-41-25-10-26-42-74/h3-64H,1-2H3.
What are the key properties of 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?
4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine has a molecular weight of 1471.75 g/mol, XLogP of 29.38, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-6-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 20778262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).