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

C32H21F3N6O2 — CID 118667675

IUPAC4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
SMILESCc1cc(C(F)(F)F)c2nc3c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c4nc(C)c(C)nc4c3nc2c1
InChIInChI=1S/C32H21F3N6O2/c1-16-14-21(32(33,34)35)23-22(15-16)38-26-24-25(37-18(3)17(2)36-24)28-29(27(26)39-23)41-31(43-20-12-8-5-9-13-20)30(40-28)42-19-10-6-4-7-11-19/h4-15H,1-3H3
InChIKeyVVQRVWQHWFXIET-UHFFFAOYSA-N
MW578.55 g/mol
LogP8.20
Rot. Bonds4

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

4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (PubChem CID 118667675) has the molecular formula C32H21F3N6O2 and a molecular weight of 578.55 g/mol. Its IUPAC name is 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.

Molecular Properties

Compound Name4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
PubChem CID118667675
Molecular FormulaC32H21F3N6O2
Molecular Weight578.55 g/mol
Exact Mass578.17
IUPAC Name4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene
SMILESCc1cc(C(F)(F)F)c2nc3c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c4nc(C)c(C)nc4c3nc2c1
InChIInChI=1S/C32H21F3N6O2/c1-16-14-21(32(33,34)35)23-22(15-16)38-26-24-25(37-18(3)17(2)36-24)28-29(27(26)39-23)41-31(43-20-12-8-5-9-13-20)30(40-28)42-19-10-6-4-7-11-19/h4-15H,1-3H3
InChIKeyVVQRVWQHWFXIET-UHFFFAOYSA-N
XLogP8.20
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The IUPAC name of 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene (CID 118667675) is 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene.
What is the SMILES notation for 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The canonical SMILES for 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is Cc1cc(C(F)(F)F)c2nc3c4nc(Oc5ccccc5)c(Oc5ccccc5)nc4c4nc(C)c(C)nc4c3nc2c1.
What is the InChIKey of 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
The InChIKey is VVQRVWQHWFXIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21F3N6O2/c1-16-14-21(32(33,34)35)23-22(15-16)38-26-24-25(37-18(3)17(2)36-24)28-29(27(26)39-23)41-31(43-20-12-8-5-9-13-20)30(40-28)42-19-10-6-4-7-11-19/h4-15H,1-3H3.
What are the key properties of 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene?
4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene has a molecular weight of 578.55 g/mol, XLogP of 8.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,19-trimethyl-10,11-diphenoxy-17-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16,18,20-undecaene is sourced from PubChem (CID 118667675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).