N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

C79H61NO2 — CID 146432308

About N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine

N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (PubChem CID 146432308) has the molecular formula C79H61NO2 and a molecular weight of 1056.36 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 146432308
• Molecular Formula: C79H61NO2
• Molecular Weight: 1056.36 g/mol
• Exact Mass: 1055.47
• IUPAC Name: N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
• SMILES: Cc1cccc(C)c1N(c1ccc2c(c1)C(C)(C)c1c3c(c4oc5ccccc5c4c1-2)-c1ccccc1C3(C)C)C1C=C2C(=CC1)c1c(cc(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3oc4ccccc4c13)C2(C)C
• InChI: InChI=1S/C79H61NO2/c1-44-21-20-22-45(2)74(44)80(50-36-38-55-63(42-50)79(7,8)72-68(55)70-57-29-16-19-32-66(57)82-76(70)71-53-27-14-17-30-61(53)78(5,6)73(71)72)49-35-37-54-62(41-49)77(3,4)64-43-60(75-69(67(54)64)56-28-15-18-31-65(56)81-75)48-34-33-47-39-58(46-23-10-9-11-24-46)51-25-12-13-26-52(51)59(47)40-48/h9-34,36-43,49H,35H2,1-8H3
• InChIKey: JEAPGIBFXSLXLL-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1056.36
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine (CID 146432308) is N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is Cc1cccc(C)c1N(c1ccc2c(c1)C(C)(C)c1c3c(c4oc5ccccc5c4c1-2)-c1ccccc1C3(C)C)C1C=C2C(=CC1)c1c(cc(-c3ccc4cc(-c5ccccc5)c5ccccc5c4c3)c3oc4ccccc4c13)C2(C)C.

What is the InChIKey of N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is JEAPGIBFXSLXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H61NO2/c1-44-21-20-22-45(2)74(44)80(50-36-38-55-63(42-50)79(7,8)72-68(55)70-57-29-16-19-32-66(57)82-76(70)71-53-27-14-17-30-61(53)78(5,6)73(71)72)49-35-37-54-62(41-49)77(3,4)64-43-60(75-69(67(54)64)56-28-15-18-31-65(56)81-75)48-34-33-47-39-58(46-23-10-9-11-24-46)51-25-12-13-26-52(51)59(47)40-48/h9-34,36-43,49H,35H2,1-8H3.

What are the key properties of N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine?

N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 1056.36 g/mol, XLogP of 21.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-N-[14,14-dimethyl-11-(9-phenylphenanthren-3-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,19-octaen-17-yl]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 146432308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).