11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C69H66BN3 — CID 171764642

About 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 171764642) has the molecular formula C69H66BN3 and a molecular weight of 958.18 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 171764642
• Molecular Formula: C69H66BN3
• Molecular Weight: 958.18 g/mol
• Exact Mass: 957.60
• IUPAC Name: 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C69H66BN3/c1-66(2,3)46-31-37-60(55(39-46)45-23-15-12-16-24-45)73-61-38-32-47(67(4,5)6)40-59(61)70-58-36-34-52(71(49-25-17-13-18-26-49)50-27-19-14-20-28-50)44-62(58)72(63-41-48(68(7,8)9)42-64(73)65(63)70)51-33-35-54-53-29-21-22-30-56(53)69(10,11)57(54)43-51/h12-44H,1-11H3/i13D,14D,17D,18D,19D,20D,25D,26D,27D,28D
• InChIKey: YFYUAFUMFZRFLR-PXEOGEEWSA-N
• XLogP: 17.10
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.18
LogP ≤ 5	17.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 171764642) is 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is [2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cc(C(C)(C)C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2-c2ccccc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is YFYUAFUMFZRFLR-PXEOGEEWSA-N. The full InChI is InChI=1S/C69H66BN3/c1-66(2,3)46-31-37-60(55(39-46)45-23-15-12-16-24-45)73-61-38-32-47(67(4,5)6)40-59(61)70-58-36-34-52(71(49-25-17-13-18-26-49)50-27-19-14-20-28-50)44-62(58)72(63-41-48(68(7,8)9)42-64(73)65(63)70)51-33-35-54-53-29-21-22-30-56(53)69(10,11)57(54)43-51/h12-44H,1-11H3/i13D,14D,17D,18D,19D,20D,25D,26D,27D,28D.

What are the key properties of 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 958.18 g/mol, XLogP of 17.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,18-ditert-butyl-14-(4-tert-butyl-2-phenylphenyl)-8-(9,9-dimethylfluoren-2-yl)-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).