1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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

C61H50N2O — CID 171403325

About 1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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)-21,21-diethyl-18-isocyano-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 171403325) has the molecular formula C61H50N2O and a molecular weight of 827.08 g/mol. Its IUPAC name is 1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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)-21,21-diethyl-18-isocyano-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: 171403325
• Molecular Formula: C61H50N2O
• Molecular Weight: 827.08 g/mol
• Exact Mass: 826.39
• IUPAC Name: 1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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: [C-]#[N+]c1ccc2c(c1)C(CC)(CC)c1c3c(c4ccccc4c1-2)OC(c1ccc(N2CCCCC2)cc1)(c1ccc2c(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1-2)C=C3
• InChI: InChI=1S/C61H50N2O/c1-4-59(5-2)54-40-45(62-3)30-34-51(54)56-49-24-13-14-25-50(49)58-52(57(56)59)35-36-60(64-58,41-27-31-46(32-28-41)63-37-17-8-18-38-63)44-29-33-48-47-23-15-16-26-53(47)61(55(48)39-44,42-19-9-6-10-20-42)43-21-11-7-12-22-43/h6-7,9-16,19-36,39-40H,4-5,8,17-18,37-38H2,1-2H3
• InChIKey: BDFHVIPXKBHMNY-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 16.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.08
LogP ≤ 5	15.18
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'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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)-21,21-diethyl-18-isocyano-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 171403325) is 1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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)-21,21-diethyl-18-isocyano-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)-21,21-diethyl-18-isocyano-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 [C-]#[N+]c1ccc2c(c1)C(CC)(CC)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)-21,21-diethyl-18-isocyano-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 BDFHVIPXKBHMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N2O/c1-4-59(5-2)54-40-45(62-3)30-34-51(54)56-49-24-13-14-25-50(49)58-52(57(56)59)35-36-60(64-58,41-27-31-46(32-28-41)63-37-17-8-18-38-63)44-29-33-48-47-23-15-16-26-53(47)61(55(48)39-44,42-19-9-6-10-20-42)43-21-11-7-12-22-43/h6-7,9-16,19-36,39-40H,4-5,8,17-18,37-38H2,1-2H3.

What are the key properties of 1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-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)-21,21-diethyl-18-isocyano-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 827.08 g/mol, XLogP of 15.18, 7 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)-21,21-diethyl-18-isocyano-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 171403325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).