22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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

C65H42 — CID 140725710

About 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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 140725710) has the molecular formula C65H42 and a molecular weight of 823.05 g/mol. Its IUPAC name is 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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: 140725710
• Molecular Formula: C65H42
• Molecular Weight: 823.05 g/mol
• Exact Mass: 822.33
• IUPAC Name: 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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: CC1(C)c2cc(-c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C65H42/c1-65(2)56-38-55(46-27-10-12-28-48(46)60(56)63-49-29-13-9-25-44(49)45-26-11-16-32-52(45)64(63)65)42-24-17-23-41(37-42)43-35-36-54-59-47(43)33-18-34-53(59)61-57(39-19-5-3-6-20-39)50-30-14-15-31-51(50)58(62(54)61)40-21-7-4-8-22-40/h3-38H,1-2H3
• InChIKey: FBBGMXXGQLYKLG-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.05
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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 140725710) is 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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 CC1(C)c2cc(-c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c3ccccc3c2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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 FBBGMXXGQLYKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H42/c1-65(2)56-38-55(46-27-10-12-28-48(46)60(56)63-49-29-13-9-25-44(49)45-26-11-16-32-52(45)64(63)65)42-24-17-23-41(37-42)43-35-36-54-59-47(43)33-18-34-53(59)61-57(39-19-5-3-6-20-39)50-30-14-15-31-51(50)58(62(54)61)40-21-7-4-8-22-40/h3-38H,1-2H3.

What are the key properties of 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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 823.05 g/mol, XLogP of 18.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-25,25-dimethylhexacyclo[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 140725710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).