3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]

C59H42 — CID 174004057

About 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]

3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene] (PubChem CID 174004057) has the molecular formula C59H42 and a molecular weight of 750.99 g/mol. Its IUPAC name is 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene].

Molecular Properties

• Compound Name: 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]
• PubChem CID: 174004057
• Molecular Formula: C59H42
• Molecular Weight: 750.99 g/mol
• Exact Mass: 750.33
• IUPAC Name: 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]
• SMILES: C=C/C=C\c1ccc(/C=C\C(=C)c2ccc3c(c2)-c2cc(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc2C32c3ccccc3-c3ccccc32)c(C)c1C
• InChI: InChI=1S/C59H42/c1-5-6-15-40-26-27-41(39(4)38(40)3)25-24-37(2)42-29-32-57-53(34-42)54-36-44(30-33-58(54)59(57)55-22-13-11-20-50(55)51-21-12-14-23-56(51)59)43-28-31-49-47-18-8-7-16-45(47)46-17-9-10-19-48(46)52(49)35-43/h5-36H,1-2H2,3-4H3/b15-6-,25-24-
• InChIKey: AHPSMZVWBRGZST-HYLZDJKESA-N
• XLogP: 15.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.99
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]?

The IUPAC name of 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene] (CID 174004057) is 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene].

What is the SMILES notation for 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]?

The canonical SMILES for 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene] is C=C/C=C\c1ccc(/C=C\C(=C)c2ccc3c(c2)-c2cc(-c4ccc5c6ccccc6c6ccccc6c5c4)ccc2C32c3ccccc3-c3ccccc32)c(C)c1C.

What is the InChIKey of 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]?

The InChIKey is AHPSMZVWBRGZST-HYLZDJKESA-N. The full InChI is InChI=1S/C59H42/c1-5-6-15-40-26-27-41(39(4)38(40)3)25-24-37(2)42-29-32-57-53(34-42)54-36-44(30-33-58(54)59(57)55-22-13-11-20-50(55)51-21-12-14-23-56(51)59)43-28-31-49-47-18-8-7-16-45(47)46-17-9-10-19-48(46)52(49)35-43/h5-36H,1-2H2,3-4H3/b15-6-,25-24-.

What are the key properties of 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene]?

3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene] has a molecular weight of 750.99 g/mol, XLogP of 15.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3Z)-4-[4-[(1Z)-buta-1,3-dienyl]-2,3-dimethylphenyl]buta-1,3-dien-2-yl]-6-triphenylen-2-yl-9,9'-spirobi[fluorene] is sourced from PubChem (CID 174004057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).