25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene

C59H48 — CID 140725590

About 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene

25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene (PubChem CID 140725590) has the molecular formula C59H48 and a molecular weight of 757.03 g/mol. Its IUPAC name is 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
• PubChem CID: 140725590
• Molecular Formula: C59H48
• Molecular Weight: 757.03 g/mol
• Exact Mass: 756.38
• IUPAC Name: 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene
• SMILES: CC(C)(C)C1(C(C)(C)C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)cc1c1ccccc21
• InChI: InChI=1S/C59H48/c1-57(2,3)59(58(4,5)6)52-36-41-21-11-10-20-40(41)34-51(52)55-44-23-13-12-22-43(44)50-35-42(32-33-49(50)56(55)59)54-47-26-16-14-24-45(47)53(46-25-15-17-27-48(46)54)39-30-28-38(29-31-39)37-18-8-7-9-19-37/h7-36H,1-6H3
• InChIKey: WJLQKEBOUSFYKE-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.03
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

The IUPAC name of 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene (CID 140725590) is 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene.

What is the SMILES notation for 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

The canonical SMILES for 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene is CC(C)(C)C1(C(C)(C)C)c2cc3ccccc3cc2-c2c1c1ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)cc4)c4ccccc34)cc1c1ccccc21.

What is the InChIKey of 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

The InChIKey is WJLQKEBOUSFYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48/c1-57(2,3)59(58(4,5)6)52-36-41-21-11-10-20-40(41)34-51(52)55-44-23-13-12-22-43(44)50-35-42(32-33-49(50)56(55)59)54-47-26-16-14-24-45(47)53(46-25-15-17-27-48(46)54)39-30-28-38(29-31-39)37-18-8-7-9-19-37/h7-36H,1-6H3.

What are the key properties of 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene?

25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene has a molecular weight of 757.03 g/mol, XLogP of 16.81, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-ditert-butyl-5-[10-(4-phenylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,24.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23-dodecaene is sourced from PubChem (CID 140725590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).