8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene

C39H37N — CID 70885520

IUPAC8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene
SMILESCC1(C)C2=C3C(CC=C2)C(C)(C)c2cccc4c2N3c2c1cc(-c1cccc(-c3ccccc3)c1)cc2C4(C)C
InChIInChI=1S/C39H37N/c1-37(2)28-17-11-19-30-34(28)40-35-29(37)18-12-20-31(35)39(5,6)33-23-27(22-32(36(33)40)38(30,3)4)26-16-10-15-25(21-26)24-13-8-7-9-14-24/h7-17,19-23,29H,18H2,1-6H3
InChIKeyXLIGXDTUONLEIM-UHFFFAOYSA-N
MW519.73 g/mol
LogP10.21
Rot. Bonds2

About 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene

8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene (PubChem CID 70885520) has the molecular formula C39H37N and a molecular weight of 519.73 g/mol. Its IUPAC name is 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene.

Molecular Properties

Compound Name8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene
PubChem CID70885520
Molecular FormulaC39H37N
Molecular Weight519.73 g/mol
Exact Mass519.29
IUPAC Name8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene
SMILESCC1(C)C2=C3C(CC=C2)C(C)(C)c2cccc4c2N3c2c1cc(-c1cccc(-c3ccccc3)c1)cc2C4(C)C
InChIInChI=1S/C39H37N/c1-37(2)28-17-11-19-30-34(28)40-35-29(37)18-12-20-31(35)39(5,6)33-23-27(22-32(36(33)40)38(30,3)4)26-16-10-15-25(21-26)24-13-8-7-9-14-24/h7-17,19-23,29H,18H2,1-6H3
InChIKeyXLIGXDTUONLEIM-UHFFFAOYSA-N
XLogP10.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene?
The IUPAC name of 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene (CID 70885520) is 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene.
What is the SMILES notation for 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene?
The canonical SMILES for 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene is CC1(C)C2=C3C(CC=C2)C(C)(C)c2cccc4c2N3c2c1cc(-c1cccc(-c3ccccc3)c1)cc2C4(C)C.
What is the InChIKey of 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene?
The InChIKey is XLIGXDTUONLEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N/c1-37(2)28-17-11-19-30-34(28)40-35-29(37)18-12-20-31(35)39(5,6)33-23-27(22-32(36(33)40)38(30,3)4)26-16-10-15-25(21-26)24-13-8-7-9-14-24/h7-17,19-23,29H,18H2,1-6H3.
What are the key properties of 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene?
8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene has a molecular weight of 519.73 g/mol, XLogP of 10.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8,14,14,22,22-hexamethyl-11-(3-phenylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16-octaene is sourced from PubChem (CID 70885520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).