21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

C49H32 — CID 58175326

About 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene

21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 58175326) has the molecular formula C49H32 and a molecular weight of 620.80 g/mol. Its IUPAC name is 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 58175326
• Molecular Formula: C49H32
• Molecular Weight: 620.80 g/mol
• Exact Mass: 620.25
• IUPAC Name: 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4cccc5ccccc45)c3cc21
• InChI: InChI=1S/C49H32/c1-49(2)44-24-10-9-18-33(44)41-27-42-43(28-45(41)49)47(34-21-11-14-29-13-3-4-15-30(29)34)36-19-7-8-20-37(36)48(42)40-26-25-39-32-17-6-5-16-31(32)35-22-12-23-38(40)46(35)39/h3-28H,1-2H3
• InChIKey: QDYUKRHHEARKLW-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.80
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The IUPAC name of 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 58175326) is 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene.

What is the SMILES notation for 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The canonical SMILES for 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is CC1(C)c2ccccc2-c2cc3c(-c4ccc5c6c(cccc46)-c4ccccc4-5)c4ccccc4c(-c4cccc5ccccc45)c3cc21.

What is the InChIKey of 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

The InChIKey is QDYUKRHHEARKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32/c1-49(2)44-24-10-9-18-33(44)41-27-42-43(28-45(41)49)47(34-21-11-14-29-13-3-4-15-30(29)34)36-19-7-8-20-37(36)48(42)40-26-25-39-32-17-6-5-16-31(32)35-22-12-23-38(40)46(35)39/h3-28H,1-2H3.

What are the key properties of 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene?

21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene has a molecular weight of 620.80 g/mol, XLogP of 13.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 21-fluoranthen-3-yl-10,10-dimethyl-14-naphthalen-1-ylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene is sourced from PubChem (CID 58175326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).