25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

C67H52 — CID 140725549

About 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene

25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (PubChem CID 140725549) has the molecular formula C67H52 and a molecular weight of 857.15 g/mol. Its IUPAC name is 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

Molecular Properties

• Compound Name: 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• PubChem CID: 140725549
• Molecular Formula: C67H52
• Molecular Weight: 857.15 g/mol
• Exact Mass: 856.41
• IUPAC Name: 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
• SMILES: CC(C)(C)C1(C(C)(C)C)c2cc(-c3cccc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)c3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C67H52/c1-65(2,3)67(66(4,5)6)59-40-57(49-30-12-14-31-50(49)62(59)63-51-32-15-11-27-46(51)47-28-13-20-37-56(47)64(63)67)41-23-21-24-43(38-41)60-52-33-16-18-35-54(52)61(55-36-19-17-34-53(55)60)58-39-42-22-7-8-25-44(42)45-26-9-10-29-48(45)58/h7-40H,1-6H3
• InChIKey: PQPKAKJWKSNNQE-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.15
LogP ≤ 5	19.12
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-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The IUPAC name of 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene (CID 140725549) is 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene.

What is the SMILES notation for 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The canonical SMILES for 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is CC(C)(C)C1(C(C)(C)C)c2cc(-c3cccc(-c4c5ccccc5c(-c5cc6ccccc6c6ccccc56)c5ccccc45)c3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

The InChIKey is PQPKAKJWKSNNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52/c1-65(2,3)67(66(4,5)6)59-40-57(49-30-12-14-31-50(49)62(59)63-51-32-15-11-27-46(51)47-28-13-20-37-56(47)64(63)67)41-23-21-24-43(38-41)60-52-33-16-18-35-54(52)61(55-36-19-17-34-53(55)60)58-39-42-22-7-8-25-44(42)45-26-9-10-29-48(45)58/h7-40H,1-6H3.

What are the key properties of 25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene?

25,25-ditert-butyl-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene has a molecular weight of 857.15 g/mol, XLogP of 19.12, 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-22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene is sourced from PubChem (CID 140725549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).