(6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]

C60H44 — CID 142293305

About (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]

(6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene] (PubChem CID 142293305) has the molecular formula C60H44 and a molecular weight of 765.01 g/mol. Its IUPAC name is (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene].

Molecular Properties

• Compound Name: (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]
• PubChem CID: 142293305
• Molecular Formula: C60H44
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.34
• IUPAC Name: (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]
• SMILES: C=C/C=C\C=C/C=C1/C=C\C=C/c2ccccc2C12c1cc(/C(=C/Cc3ccccc3)c3ccc(-c4ccccc4)cc3)ccc1-c1c2c2ccccc2c2ccccc12
• InChI: InChI=1S/C60H44/c1-2-3-4-5-12-27-49-28-15-13-25-47-26-14-20-33-56(47)60(49)57-42-48(39-41-55(57)58-53-31-18-16-29-51(53)52-30-17-19-32-54(52)59(58)60)50(40-34-43-21-8-6-9-22-43)46-37-35-45(36-38-46)44-23-10-7-11-24-44/h2-33,35-42H,1,34H2/b4-3-,12-5-,25-13-,28-15-,49-27-,50-40+
• InChIKey: VKNIVOLMLBHEOV-IDURUEOMSA-N
• XLogP: 15.46
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	15.46
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 (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]?

The IUPAC name of (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene] (CID 142293305) is (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene].

What is the SMILES notation for (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]?

The canonical SMILES for (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene] is C=C/C=C\C=C/C=C1/C=C\C=C/c2ccccc2C12c1cc(/C(=C/Cc3ccccc3)c3ccc(-c4ccccc4)cc3)ccc1-c1c2c2ccccc2c2ccccc12.

What is the InChIKey of (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]?

The InChIKey is VKNIVOLMLBHEOV-IDURUEOMSA-N. The full InChI is InChI=1S/C60H44/c1-2-3-4-5-12-27-49-28-15-13-25-47-26-14-20-33-56(47)60(49)57-42-48(39-41-55(57)58-53-31-18-16-29-51(53)52-30-17-19-32-54(52)59(58)60)50(40-34-43-21-8-6-9-22-43)46-37-35-45(36-38-46)44-23-10-7-11-24-44/h2-33,35-42H,1,34H2/b4-3-,12-5-,25-13-,28-15-,49-27-,50-40+.

What are the key properties of (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene]?

(6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene] has a molecular weight of 765.01 g/mol, XLogP of 15.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,7Z,9Z)-6-[(2Z,4Z)-hepta-2,4,6-trienylidene]-18'-[(E)-3-phenyl-1-(4-phenylphenyl)prop-1-enyl]spiro[benzo[8]annulene-5,21'-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene] is sourced from PubChem (CID 142293305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).