4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene

C42H22F6N6O4 — CID 59650490

IUPAC4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c3nc2c1
InChIInChI=1S/C42H22F6N6O4/c43-41(44,45)23-21-28(42(46,47)48)30-29(22-23)49-31-32(50-30)34-36(54-40(58-27-19-11-4-12-20-27)38(52-34)56-25-15-7-2-8-16-25)35-33(31)51-37(55-24-13-5-1-6-14-24)39(53-35)57-26-17-9-3-10-18-26/h1-22H
InChIKeyQFOAOOWXAPEIEL-UHFFFAOYSA-N
MW788.66 g/mol
LogP11.88
Rot. Bonds8

About 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene

4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene (PubChem CID 59650490) has the molecular formula C42H22F6N6O4 and a molecular weight of 788.66 g/mol. Its IUPAC name is 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene.

Molecular Properties

Compound Name4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene
PubChem CID59650490
Molecular FormulaC42H22F6N6O4
Molecular Weight788.66 g/mol
Exact Mass788.16
IUPAC Name4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2nc3c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c3nc2c1
InChIInChI=1S/C42H22F6N6O4/c43-41(44,45)23-21-28(42(46,47)48)30-29(22-23)49-31-32(50-30)34-36(54-40(58-27-19-11-4-12-20-27)38(52-34)56-25-15-7-2-8-16-25)35-33(31)51-37(55-24-13-5-1-6-14-24)39(53-35)57-26-17-9-3-10-18-26/h1-22H
InChIKeyQFOAOOWXAPEIEL-UHFFFAOYSA-N
XLogP11.88
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.66
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene?
The IUPAC name of 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene (CID 59650490) is 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene.
What is the SMILES notation for 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene?
The canonical SMILES for 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene is FC(F)(F)c1cc(C(F)(F)F)c2nc3c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c3nc2c1.
What is the InChIKey of 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene?
The InChIKey is QFOAOOWXAPEIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22F6N6O4/c43-41(44,45)23-21-28(42(46,47)48)30-29(22-23)49-31-32(50-30)34-36(54-40(58-27-19-11-4-12-20-27)38(52-34)56-25-15-7-2-8-16-25)35-33(31)51-37(55-24-13-5-1-6-14-24)39(53-35)57-26-17-9-3-10-18-26/h1-22H.
What are the key properties of 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene?
4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene has a molecular weight of 788.66 g/mol, XLogP of 11.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11-tetraphenoxy-17,19-bis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16,18,20-undecaene is sourced from PubChem (CID 59650490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).