22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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

C67H42 — CID 140725913

About 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 140725913) has the molecular formula C67H42 and a molecular weight of 847.07 g/mol. Its IUPAC name is 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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: 140725913
• Molecular Formula: C67H42
• Molecular Weight: 847.07 g/mol
• Exact Mass: 846.33
• IUPAC Name: 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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(-c4c5ccccc5c(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccccc45)c4ccccc4c3-c3c2c2ccccc2c2ccccc32)cc1
• InChI: InChI=1S/C67H42/c1-3-24-48(25-4-1)67(49-26-5-2-6-27-49)61-42-60(52-30-10-12-31-53(52)64(61)65-54-32-13-9-28-50(54)51-29-11-18-37-59(51)66(65)67)63-57-35-16-14-33-55(57)62(56-34-15-17-36-58(56)63)47-23-19-22-45(41-47)46-39-38-43-20-7-8-21-44(43)40-46/h1-42H
• InChIKey: XVYCUIXXQADVNB-UHFFFAOYSA-N
• XLogP: 17.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.07
LogP ≤ 5	17.97
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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 140725913) is 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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(-c4c5ccccc5c(-c5cccc(-c6ccc7ccccc7c6)c5)c5ccccc45)c4ccccc4c3-c3c2c2ccccc2c2ccccc32)cc1.

What is the InChIKey of 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 XVYCUIXXQADVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42/c1-3-24-48(25-4-1)67(49-26-5-2-6-27-49)61-42-60(52-30-10-12-31-53(52)64(61)65-54-32-13-9-28-50(54)51-29-11-18-37-59(51)66(65)67)63-57-35-16-14-33-55(57)62(56-34-15-17-36-58(56)63)47-23-19-22-45(41-47)46-39-38-43-20-7-8-21-44(43)40-46/h1-42H.

What are the key properties of 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 847.07 g/mol, XLogP of 17.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 140725913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).