18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene

C43H34F6N2O2 — CID 123674166

IUPAC18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene
SMILESCC(C)(C)c1ccc(C(c2ccc(-c3nc4cc5ccc6c7cc8nc(C(C)(C)C)oc8cc7ccc6c5cc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H34F6N2O2/c1-39(2,3)26-13-15-28(16-14-26)41(42(44,45)46,43(47,48)49)27-11-7-23(8-12-27)37-50-33-19-24-9-17-29-30(32(24)22-36(33)52-37)18-10-25-20-35-34(21-31(25)29)51-38(53-35)40(4,5)6/h7-22H,1-6H3
InChIKeySNPMQAIWVWBNFS-UHFFFAOYSA-N
MW724.75 g/mol
LogP13.10
Rot. Bonds3

About 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene

18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene (PubChem CID 123674166) has the molecular formula C43H34F6N2O2 and a molecular weight of 724.75 g/mol. Its IUPAC name is 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene.

Molecular Properties

Compound Name18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene
PubChem CID123674166
Molecular FormulaC43H34F6N2O2
Molecular Weight724.75 g/mol
Exact Mass724.25
IUPAC Name18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene
SMILESCC(C)(C)c1ccc(C(c2ccc(-c3nc4cc5ccc6c7cc8nc(C(C)(C)C)oc8cc7ccc6c5cc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C43H34F6N2O2/c1-39(2,3)26-13-15-28(16-14-26)41(42(44,45)46,43(47,48)49)27-11-7-23(8-12-27)37-50-33-19-24-9-17-29-30(32(24)22-36(33)52-37)18-10-25-20-35-34(21-31(25)29)51-38(53-35)40(4,5)6/h7-22H,1-6H3
InChIKeySNPMQAIWVWBNFS-UHFFFAOYSA-N
XLogP13.10
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.75
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene?
The IUPAC name of 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene (CID 123674166) is 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene.
What is the SMILES notation for 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene?
The canonical SMILES for 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene is CC(C)(C)c1ccc(C(c2ccc(-c3nc4cc5ccc6c7cc8nc(C(C)(C)C)oc8cc7ccc6c5cc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene?
The InChIKey is SNPMQAIWVWBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F6N2O2/c1-39(2,3)26-13-15-28(16-14-26)41(42(44,45)46,43(47,48)49)27-11-7-23(8-12-27)37-50-33-19-24-9-17-29-30(32(24)22-36(33)52-37)18-10-25-20-35-34(21-31(25)29)51-38(53-35)40(4,5)6/h7-22H,1-6H3.
What are the key properties of 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene?
18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene has a molecular weight of 724.75 g/mol, XLogP of 13.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-tert-butyl-6-[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-5,19-dioxa-7,17-diazahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),17,21,23-undecaene is sourced from PubChem (CID 123674166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).