9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole

C37H22F6N4 — CID 59344112

IUPAC9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole
SMILESFC(F)(F)C(c1ccc(-n2c3ccccc3c3ccncc32)cc1)(c1ccc(-n2c3ccccc3c3ccncc32)cc1)C(F)(F)F
InChIInChI=1S/C37H22F6N4/c38-36(39,40)35(37(41,42)43,23-9-13-25(14-10-23)46-31-7-3-1-5-27(31)29-17-19-44-21-33(29)46)24-11-15-26(16-12-24)47-32-8-4-2-6-28(32)30-18-20-45-22-34(30)47/h1-22H
InChIKeyPEUJERRHEZOHMX-UHFFFAOYSA-N
MW636.60 g/mol
LogP10.08
Rot. Bonds4

About 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole

9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole (PubChem CID 59344112) has the molecular formula C37H22F6N4 and a molecular weight of 636.60 g/mol. Its IUPAC name is 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole
PubChem CID59344112
Molecular FormulaC37H22F6N4
Molecular Weight636.60 g/mol
Exact Mass636.17
IUPAC Name9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole
SMILESFC(F)(F)C(c1ccc(-n2c3ccccc3c3ccncc32)cc1)(c1ccc(-n2c3ccccc3c3ccncc32)cc1)C(F)(F)F
InChIInChI=1S/C37H22F6N4/c38-36(39,40)35(37(41,42)43,23-9-13-25(14-10-23)46-31-7-3-1-5-27(31)29-17-19-44-21-33(29)46)24-11-15-26(16-12-24)47-32-8-4-2-6-28(32)30-18-20-45-22-34(30)47/h1-22H
InChIKeyPEUJERRHEZOHMX-UHFFFAOYSA-N
XLogP10.08
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole (CID 59344112) is 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole is FC(F)(F)C(c1ccc(-n2c3ccccc3c3ccncc32)cc1)(c1ccc(-n2c3ccccc3c3ccncc32)cc1)C(F)(F)F.
What is the InChIKey of 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole?
The InChIKey is PEUJERRHEZOHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F6N4/c38-36(39,40)35(37(41,42)43,23-9-13-25(14-10-23)46-31-7-3-1-5-27(31)29-17-19-44-21-33(29)46)24-11-15-26(16-12-24)47-32-8-4-2-6-28(32)30-18-20-45-22-34(30)47/h1-22H.
What are the key properties of 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole?
9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole has a molecular weight of 636.60 g/mol, XLogP of 10.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 59344112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).