1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine

C59H49NO — CID 170015470

About 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine

1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine (PubChem CID 170015470) has the molecular formula C59H49NO and a molecular weight of 788.05 g/mol. Its IUPAC name is 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine.

Molecular Properties

• Compound Name: 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
• PubChem CID: 170015470
• Molecular Formula: C59H49NO
• Molecular Weight: 788.05 g/mol
• Exact Mass: 787.38
• IUPAC Name: 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
• SMILES: Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccc(N2CCCCC2)cc1)(c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)C=C3
• InChI: InChI=1S/C59H49NO/c1-39-25-31-49-52(37-39)57(2,3)55-50-33-34-58(61-56(50)48-23-12-11-22-47(48)54(49)55,40-26-29-44(30-27-40)60-35-15-6-16-36-60)43-28-32-46-45-21-13-14-24-51(45)59(53(46)38-43,41-17-7-4-8-18-41)42-19-9-5-10-20-42/h4-5,7-14,17-34,37-38H,6,15-16,35-36H2,1-3H3
• InChIKey: RXVIHRRNYPFHDJ-UHFFFAOYSA-N
• XLogP: 14.16
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.05
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine?

The IUPAC name of 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine (CID 170015470) is 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine.

What is the SMILES notation for 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine?

The canonical SMILES for 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine is Cc1ccc2c(c1)C(C)(C)c1c3c(c4ccccc4c1-2)OC(c1ccc(N2CCCCC2)cc1)(c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)C=C3.

What is the InChIKey of 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine?

The InChIKey is RXVIHRRNYPFHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49NO/c1-39-25-31-49-52(37-39)57(2,3)55-50-33-34-58(61-56(50)48-23-12-11-22-47(48)54(49)55,40-26-29-44(30-27-40)60-35-15-6-16-36-60)43-28-32-46-45-21-13-14-24-51(45)59(53(46)38-43,41-17-7-4-8-18-41)42-19-9-5-10-20-42/h4-5,7-14,17-34,37-38H,6,15-16,35-36H2,1-3H3.

What are the key properties of 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine?

1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine has a molecular weight of 788.05 g/mol, XLogP of 14.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine is sourced from PubChem (CID 170015470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).