4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine

C63H36F9N3O3 — CID 159381349

IUPAC4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESCc1cc(C)cc(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccc(-c8cc(C)cc(C(F)(F)F)c8)cc67)cc(-c6ccnc7c6oc6ccc(-c8cc(C(F)(F)F)cc(C(F)(F)F)c8)cc67)c5)ccnc4c3c2)c1
InChIInChI=1S/C63H36F9N3O3/c1-31-16-32(2)18-37(17-31)34-4-7-52-49(27-34)55-58(76-52)46(10-13-73-55)40-21-41(47-11-14-74-56-50-28-35(5-8-53(50)77-59(47)56)38-19-33(3)20-43(24-38)61(64,65)66)23-42(22-40)48-12-15-75-57-51-29-36(6-9-54(51)78-60(48)57)39-25-44(62(67,68)69)30-45(26-39)63(70,71)72/h4-30H,1-3H3
InChIKeyWFTVCOBCBLABEI-UHFFFAOYSA-N
MW1053.98 g/mol
LogP19.55
Rot. Bonds6

About 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine

4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 159381349) has the molecular formula C63H36F9N3O3 and a molecular weight of 1053.98 g/mol. Its IUPAC name is 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID159381349
Molecular FormulaC63H36F9N3O3
Molecular Weight1053.98 g/mol
Exact Mass1053.26
IUPAC Name4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESCc1cc(C)cc(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccc(-c8cc(C)cc(C(F)(F)F)c8)cc67)cc(-c6ccnc7c6oc6ccc(-c8cc(C(F)(F)F)cc(C(F)(F)F)c8)cc67)c5)ccnc4c3c2)c1
InChIInChI=1S/C63H36F9N3O3/c1-31-16-32(2)18-37(17-31)34-4-7-52-49(27-34)55-58(76-52)46(10-13-73-55)40-21-41(47-11-14-74-56-50-28-35(5-8-53(50)77-59(47)56)38-19-33(3)20-43(24-38)61(64,65)66)23-42(22-40)48-12-15-75-57-51-29-36(6-9-54(51)78-60(48)57)39-25-44(62(67,68)69)30-45(26-39)63(70,71)72/h4-30H,1-3H3
InChIKeyWFTVCOBCBLABEI-UHFFFAOYSA-N
XLogP19.55
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.98
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine (CID 159381349) is 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine is Cc1cc(C)cc(-c2ccc3oc4c(-c5cc(-c6ccnc7c6oc6ccc(-c8cc(C)cc(C(F)(F)F)c8)cc67)cc(-c6ccnc7c6oc6ccc(-c8cc(C(F)(F)F)cc(C(F)(F)F)c8)cc67)c5)ccnc4c3c2)c1.
What is the InChIKey of 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is WFTVCOBCBLABEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36F9N3O3/c1-31-16-32(2)18-37(17-31)34-4-7-52-49(27-34)55-58(76-52)46(10-13-73-55)40-21-41(47-11-14-74-56-50-28-35(5-8-53(50)77-59(47)56)38-19-33(3)20-43(24-38)61(64,65)66)23-42(22-40)48-12-15-75-57-51-29-36(6-9-54(51)78-60(48)57)39-25-44(62(67,68)69)30-45(26-39)63(70,71)72/h4-30H,1-3H3.
What are the key properties of 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine?
4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 1053.98 g/mol, XLogP of 19.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-[3,5-bis(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridin-4-yl]-5-[8-(3,5-dimethylphenyl)-[1]benzofuro[3,2-b]pyridin-4-yl]phenyl]-8-[3-methyl-5-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 159381349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).