5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

C45H32O — CID 170015518

About 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene

5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (PubChem CID 170015518) has the molecular formula C45H32O and a molecular weight of 588.75 g/mol. Its IUPAC name is 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• PubChem CID: 170015518
• Molecular Formula: C45H32O
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.25
• IUPAC Name: 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene
• SMILES: Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc2c4c(cccc14)-c1ccccc1-2)C=C3
• InChI: InChI=1S/C45H32O/c1-27-20-21-36-39(26-27)44(2,3)42-37-24-25-45(28-12-5-4-6-13-28,46-43(37)34-17-10-9-16-32(34)41(36)42)38-23-22-33-30-15-8-7-14-29(30)31-18-11-19-35(38)40(31)33/h4-26H,1-3H3
• InChIKey: YTMUTQNCUCWQNY-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The IUPAC name of 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene (CID 170015518) is 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccccc1)(c1ccc2c4c(cccc14)-c1ccccc1-2)C=C3.

What is the InChIKey of 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

The InChIKey is YTMUTQNCUCWQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32O/c1-27-20-21-36-39(26-27)44(2,3)42-37-24-25-45(28-12-5-4-6-13-28,46-43(37)34-17-10-9-16-32(34)41(36)42)38-23-22-33-30-15-8-7-14-29(30)31-18-11-19-35(38)40(31)33/h4-26H,1-3H3.

What are the key properties of 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene?

5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene has a molecular weight of 588.75 g/mol, XLogP of 11.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoranthen-3-yl-18,21,21-trimethyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 170015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).