(3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene

C53H34F6O2S2 — CID 139037859

IUPAC(3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene
SMILESCc1sc([C@@]2(c3ccccc3)C=Cc3c(ccc4ccccc34)O2)cc1C1=C(c2cc([C@@]3(c4ccccc4)C=Cc4c(ccc5ccccc45)O3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C53H34F6O2S2/c1-31-41(29-45(62-31)49(35-15-5-3-6-16-35)27-25-39-37-19-11-9-13-33(37)21-23-43(39)60-49)47-48(52(56,57)53(58,59)51(47,54)55)42-30-46(63-32(42)2)50(36-17-7-4-8-18-36)28-26-40-38-20-12-10-14-34(38)22-24-44(40)61-50/h3-30H,1-2H3/t49-,50-/m0/s1
InChIKeyKIQBWZFFZNVLON-WLTNIFSVSA-N
MW880.98 g/mol
LogP15.26
Rot. Bonds6

About (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene

(3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene (PubChem CID 139037859) has the molecular formula C53H34F6O2S2 and a molecular weight of 880.98 g/mol. Its IUPAC name is (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene.

Molecular Properties

Compound Name(3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene
PubChem CID139037859
Molecular FormulaC53H34F6O2S2
Molecular Weight880.98 g/mol
Exact Mass880.19
IUPAC Name(3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene
SMILESCc1sc([C@@]2(c3ccccc3)C=Cc3c(ccc4ccccc34)O2)cc1C1=C(c2cc([C@@]3(c4ccccc4)C=Cc4c(ccc5ccccc45)O3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C53H34F6O2S2/c1-31-41(29-45(62-31)49(35-15-5-3-6-16-35)27-25-39-37-19-11-9-13-33(37)21-23-43(39)60-49)47-48(52(56,57)53(58,59)51(47,54)55)42-30-46(63-32(42)2)50(36-17-7-4-8-18-36)28-26-40-38-20-12-10-14-34(38)22-24-44(40)61-50/h3-30H,1-2H3/t49-,50-/m0/s1
InChIKeyKIQBWZFFZNVLON-WLTNIFSVSA-N
XLogP15.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.98
LogP ≤ 515.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene?
The IUPAC name of (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene (CID 139037859) is (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene.
What is the SMILES notation for (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene?
The canonical SMILES for (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene is Cc1sc([C@@]2(c3ccccc3)C=Cc3c(ccc4ccccc34)O2)cc1C1=C(c2cc([C@@]3(c4ccccc4)C=Cc4c(ccc5ccccc45)O3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene?
The InChIKey is KIQBWZFFZNVLON-WLTNIFSVSA-N. The full InChI is InChI=1S/C53H34F6O2S2/c1-31-41(29-45(62-31)49(35-15-5-3-6-16-35)27-25-39-37-19-11-9-13-33(37)21-23-43(39)60-49)47-48(52(56,57)53(58,59)51(47,54)55)42-30-46(63-32(42)2)50(36-17-7-4-8-18-36)28-26-40-38-20-12-10-14-34(38)22-24-44(40)61-50/h3-30H,1-2H3/t49-,50-/m0/s1.
What are the key properties of (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene?
(3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene has a molecular weight of 880.98 g/mol, XLogP of 15.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-[(3S)-3-phenylbenzo[f]chromen-3-yl]thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-3-phenylbenzo[f]chromene is sourced from PubChem (CID 139037859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).