11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C73H74BN3 — CID 171764691

About 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 171764691) has the molecular formula C73H74BN3 and a molecular weight of 1004.23 g/mol. Its IUPAC name is 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 171764691
• Molecular Formula: C73H74BN3
• Molecular Weight: 1004.23 g/mol
• Exact Mass: 1003.60
• IUPAC Name: 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4cccc5c4C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc2c43)cc1
• InChI: InChI=1S/C73H74BN3/c1-69(2,3)48-34-32-47(33-35-48)57-42-49(70(4,5)6)36-40-61(57)76-62-41-37-50(71(7,8)9)43-60(62)74-59-39-38-54(75(52-24-17-15-18-25-52)53-26-19-16-20-27-53)46-64(59)77(66-45-51(72(10,11)12)44-65(76)68(66)74)63-31-23-29-56-55-28-21-22-30-58(55)73(13,14)67(56)63/h15-46H,1-14H3
• InChIKey: QADWLWYLJCOARD-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.23
LogP ≤ 5	18.40
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-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 171764691) is 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc(C(C)(C)C)cc3B3c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4cccc5c4C(C)(C)c4ccccc4-5)c4cc(C(C)(C)C)cc2c43)cc1.

What is the InChIKey of 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is QADWLWYLJCOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H74BN3/c1-69(2,3)48-34-32-47(33-35-48)57-42-49(70(4,5)6)36-40-61(57)76-62-41-37-50(71(7,8)9)43-60(62)74-59-39-38-54(75(52-24-17-15-18-25-52)53-26-19-16-20-27-53)46-64(59)77(66-45-51(72(10,11)12)44-65(76)68(66)74)63-31-23-29-56-55-28-21-22-30-58(55)73(13,14)67(56)63/h15-46H,1-14H3.

What are the key properties of 11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

11,18-ditert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 1004.23 g/mol, XLogP of 18.40, 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-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-1-yl)-N,N-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).