22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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

C71H44 — CID 140725581

About 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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

22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 140725581) has the molecular formula C71H44 and a molecular weight of 897.13 g/mol. Its IUPAC name is 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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: 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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: 140725581
• Molecular Formula: C71H44
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.34
• IUPAC Name: 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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: c1ccc(C2(c3ccccc3)c3cc(-c4cccc(-c5c6ccccc6c(-c6cc7ccccc7c7ccccc67)c6ccccc56)c4)c4ccccc4c3-c3c2c2ccccc2c2ccccc32)cc1
• InChI: InChI=1S/C71H44/c1-3-25-48(26-4-1)71(49-27-5-2-6-28-49)65-44-63(55-34-12-14-35-56(55)68(65)69-57-36-15-11-31-52(57)53-32-13-20-41-62(53)70(69)71)45-23-21-24-47(42-45)66-58-37-16-18-39-60(58)67(61-40-19-17-38-59(61)66)64-43-46-22-7-8-29-50(46)51-30-9-10-33-54(51)64/h1-44H
• InChIKey: WMNRLGGDIOQSHJ-UHFFFAOYSA-N
• XLogP: 19.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.13
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 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 140725581) is 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 c1ccc(C2(c3ccccc3)c3cc(-c4cccc(-c5c6ccccc6c(-c6cc7ccccc7c7ccccc67)c6ccccc56)c4)c4ccccc4c3-c3c2c2ccccc2c2ccccc32)cc1.

What is the InChIKey of 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 WMNRLGGDIOQSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44/c1-3-25-48(26-4-1)71(49-27-5-2-6-28-49)65-44-63(55-34-12-14-35-56(55)68(65)69-57-36-15-11-31-52(57)53-32-13-20-41-62(53)70(69)71)45-23-21-24-47(42-45)66-58-37-16-18-39-60(58)67(61-40-19-17-38-59(61)66)64-43-46-22-7-8-29-50(46)51-30-9-10-33-54(51)64/h1-44H.

What are the key properties of 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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?

22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 897.13 g/mol, XLogP of 19.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(10-phenanthren-9-ylanthracen-9-yl)phenyl]-25,25-diphenylhexacyclo[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 140725581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).