acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene

C83H116 — CID 144568862

About acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene

acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene (PubChem CID 144568862) has the molecular formula C83H116 and a molecular weight of 1113.84 g/mol. Its IUPAC name is acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene.

Molecular Properties

• Compound Name: acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene
• PubChem CID: 144568862
• Molecular Formula: C83H116
• Molecular Weight: 1113.84 g/mol
• Exact Mass: 1112.91
• IUPAC Name: acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene
• SMILES: C.C.C#C.C/C=C\CCC1=CCc2cc(C)ccc21.C=C/C(C)=C\C1=C(C)C(CC)=C(C)C1.C=C/C=C(\C=C/C=C/C=C(\C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccccc1.CC.CC.CC.CCCC.CCCC
• InChI: InChI=1S/C36H30.C15H18.C14H20.2C4H10.3C2H6.C2H2.2CH4/c1-2-15-31(32-17-8-4-9-18-32)16-7-3-14-23-35(33-19-10-5-11-20-33)27-24-30-25-28-36(29-26-30)34-21-12-6-13-22-34;1-3-4-5-6-13-8-9-14-11-12(2)7-10-15(13)14;1-6-10(3)8-13-9-11(4)14(7-2)12(13)5;2*1-3-4-2;4*1-2;;/h2-29H,1H2;3-4,7-8,10-11H,5-6,9H2,1-2H3;6,8H,1,7,9H2,2-5H3;2*3-4H2,1-2H3;3*1-2H3;1-2H;2*1H4/b14-3+,16-7-,27-24-,31-15+,35-23+;4-3-;10-8-
• InChIKey: LGNOTPHTCCUFMO-ARTVBSJNSA-N
• XLogP: 26.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1113.84
LogP ≤ 5	26.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene?

The IUPAC name of acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene (CID 144568862) is acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene.

What is the SMILES notation for acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene?

The canonical SMILES for acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene is C.C.C#C.C/C=C\CCC1=CCc2cc(C)ccc21.C=C/C(C)=C\C1=C(C)C(CC)=C(C)C1.C=C/C=C(\C=C/C=C/C=C(\C=C/c1ccc(-c2ccccc2)cc1)c1ccccc1)c1ccccc1.CC.CC.CC.CCCC.CCCC.

What is the InChIKey of acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene?

The InChIKey is LGNOTPHTCCUFMO-ARTVBSJNSA-N. The full InChI is InChI=1S/C36H30.C15H18.C14H20.2C4H10.3C2H6.C2H2.2CH4/c1-2-15-31(32-17-8-4-9-18-32)16-7-3-14-23-35(33-19-10-5-11-20-33)27-24-30-25-28-36(29-26-30)34-21-12-6-13-22-34;1-3-4-5-6-13-8-9-14-11-12(2)7-10-15(13)14;1-6-10(3)8-13-9-11(4)14(7-2)12(13)5;2*1-3-4-2;4*1-2;;/h2-29H,1H2;3-4,7-8,10-11H,5-6,9H2,1-2H3;6,8H,1,7,9H2,2-5H3;2*3-4H2,1-2H3;3*1-2H3;1-2H;2*1H4/b14-3+,16-7-,27-24-,31-15+,35-23+;4-3-;10-8-;;;;;;;;.

What are the key properties of acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene?

acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene has a molecular weight of 1113.84 g/mol, XLogP of 26.90, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;butane;1-[(1Z,3E,5E,7Z,9E)-3,9-diphenyldodeca-1,3,5,7,9,11-hexaenyl]-4-phenylbenzene;ethane;2-ethyl-1,3-dimethyl-4-[(1Z)-2-methylbuta-1,3-dienyl]cyclopenta-1,3-diene;methane;6-methyl-3-[(Z)-pent-3-enyl]-1H-indene is sourced from PubChem (CID 144568862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).