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

C45H30 — CID 58175506

About 21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[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-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (PubChem CID 58175506) has the molecular formula C45H30 and a molecular weight of 570.74 g/mol. Its IUPAC name is 21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[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-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene
• PubChem CID: 58175506
• Molecular Formula: C45H30
• Molecular Weight: 570.74 g/mol
• Exact Mass: 570.23
• IUPAC Name: 21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[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(-c4ccccc4)c3cc21
• InChI: InChI=1S/C45H30/c1-45(2)40-22-11-10-17-30(40)37-25-38-39(26-41(37)45)42(27-13-4-3-5-14-27)32-18-8-9-19-33(32)44(38)36-24-23-35-29-16-7-6-15-28(29)31-20-12-21-34(36)43(31)35/h3-26H,1-2H3
• InChIKey: JOXRHGXQCIENHS-UHFFFAOYSA-N
• XLogP: 12.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.74
LogP ≤ 5	12.43
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-phenylpentacyclo[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-phenylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaene (CID 58175506) is 21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[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-phenylpentacyclo[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-phenylpentacyclo[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(-c4ccccc4)c3cc21.

What is the InChIKey of 21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[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 JOXRHGXQCIENHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30/c1-45(2)40-22-11-10-17-30(40)37-25-38-39(26-41(37)45)42(27-13-4-3-5-14-27)32-18-8-9-19-33(32)44(38)36-24-23-35-29-16-7-6-15-28(29)31-20-12-21-34(36)43(31)35/h3-26H,1-2H3.

What are the key properties of 21-fluoranthen-3-yl-10,10-dimethyl-14-phenylpentacyclo[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-phenylpentacyclo[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 570.74 g/mol, XLogP of 12.43, 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-phenylpentacyclo[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 58175506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).