(Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)

C78H85N — CID 144639968

About (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)

(Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene) (PubChem CID 144639968) has the molecular formula C78H85N and a molecular weight of 1036.54 g/mol. Its IUPAC name is (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene).

Molecular Properties

• Compound Name: (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)
• PubChem CID: 144639968
• Molecular Formula: C78H85N
• Molecular Weight: 1036.54 g/mol
• Exact Mass: 1035.67
• IUPAC Name: (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)
• SMILES: C=C(/C=C\C)C(C)(C)C.CC.CC.CC1=C(c2ccccc2C)/C=C\Nc2ccc(-c3cccc(-c4ccc(C)cc4)c3)cc2-c2ccccc2/C=C\1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C39H33N.2C13H12.C9H16.2C2H6/c1-27-15-18-30(19-16-27)32-11-8-12-33(25-32)34-21-22-39-38(26-34)37-14-7-5-10-31(37)20-17-29(3)36(23-24-40-39)35-13-6-4-9-28(35)2;2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-6-7-8(2)9(3,4)5;2*1-2/h4-26,40H,1-3H3;2*2-10H,1H3;6-7H,2H2,1,3-5H3;2*1-2H3/b20-17-,24-23-,36-29+;;;7-6-
• InChIKey: JUTGEMAFIQVYRR-FFJPRIPLSA-N
• XLogP: 23.27
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.54
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)?

The IUPAC name of (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene) (CID 144639968) is (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene).

What is the SMILES notation for (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)?

The canonical SMILES for (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene) is C=C(/C=C\C)C(C)(C)C.CC.CC.CC1=C(c2ccccc2C)/C=C\Nc2ccc(-c3cccc(-c4ccc(C)cc4)c3)cc2-c2ccccc2/C=C\1.Cc1ccc(-c2ccccc2)cc1.Cc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)?

The InChIKey is JUTGEMAFIQVYRR-FFJPRIPLSA-N. The full InChI is InChI=1S/C39H33N.2C13H12.C9H16.2C2H6/c1-27-15-18-30(19-16-27)32-11-8-12-33(25-32)34-21-22-39-38(26-34)37-14-7-5-10-31(37)20-17-29(3)36(23-24-40-39)35-13-6-4-9-28(35)2;2*1-11-7-9-13(10-8-11)12-5-3-2-4-6-12;1-6-7-8(2)9(3,4)5;2*1-2/h4-26,40H,1-3H3;2*2-10H,1H3;6-7H,2H2,1,3-5H3;2*1-2H3/b20-17-,24-23-,36-29+;;;7-6-;;.

What are the key properties of (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene)?

(Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene) has a molecular weight of 1036.54 g/mol, XLogP of 23.27, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5,5-dimethyl-4-methylidenehex-2-ene;ethane;(9E,11E,13Z)-12-methyl-11-(2-methylphenyl)-4-[3-(4-methylphenyl)phenyl]-8-azatricyclo[13.4.0.02,7]nonadeca-1(19),2(7),3,5,9,11,13,15,17-nonaene;bis(1-methyl-4-phenylbenzene) is sourced from PubChem (CID 144639968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).