14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

C38H28F3NO — CID 171734674

IUPAC14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCC1(C)c2cc(C(F)(F)F)cc3c2-c2c1cc1c(ccc4c(-c5cccc(Oc6ccccc6)c5)nccc41)c2C3(C)C
InChIInChI=1S/C38H28F3NO/c1-36(2)29-18-22(38(39,40)41)19-30-32(29)33-31(36)20-28-25-15-16-42-35(27(25)14-13-26(28)34(33)37(30,3)4)21-9-8-12-24(17-21)43-23-10-6-5-7-11-23/h5-20H,1-4H3
InChIKeyAUONXUNPDMRLGD-UHFFFAOYSA-N
MW571.64 g/mol
LogP10.81
Rot. Bonds3

About 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene

14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (PubChem CID 171734674) has the molecular formula C38H28F3NO and a molecular weight of 571.64 g/mol. Its IUPAC name is 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.

Molecular Properties

Compound Name14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
PubChem CID171734674
Molecular FormulaC38H28F3NO
Molecular Weight571.64 g/mol
Exact Mass571.21
IUPAC Name14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene
SMILESCC1(C)c2cc(C(F)(F)F)cc3c2-c2c1cc1c(ccc4c(-c5cccc(Oc6ccccc6)c5)nccc41)c2C3(C)C
InChIInChI=1S/C38H28F3NO/c1-36(2)29-18-22(38(39,40)41)19-30-32(29)33-31(36)20-28-25-15-16-42-35(27(25)14-13-26(28)34(33)37(30,3)4)21-9-8-12-24(17-21)43-23-10-6-5-7-11-23/h5-20H,1-4H3
InChIKeyAUONXUNPDMRLGD-UHFFFAOYSA-N
XLogP10.81
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The IUPAC name of 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene (CID 171734674) is 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene.
What is the SMILES notation for 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The canonical SMILES for 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is CC1(C)c2cc(C(F)(F)F)cc3c2-c2c1cc1c(ccc4c(-c5cccc(Oc6ccccc6)c5)nccc41)c2C3(C)C.
What is the InChIKey of 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
The InChIKey is AUONXUNPDMRLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F3NO/c1-36(2)29-18-22(38(39,40)41)19-30-32(29)33-31(36)20-28-25-15-16-42-35(27(25)14-13-26(28)34(33)37(30,3)4)21-9-8-12-24(17-21)43-23-10-6-5-7-11-23/h5-20H,1-4H3.
What are the key properties of 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene?
14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene has a molecular weight of 571.64 g/mol, XLogP of 10.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14,22,22-tetramethyl-6-(3-phenoxyphenyl)-17-(trifluoromethyl)-7-azahexacyclo[17.2.1.02,11.05,10.013,21.015,20]docosa-1,3,5(10),6,8,11,13(21),15(20),16,18-decaene is sourced from PubChem (CID 171734674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).