N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine

C64H67BN2OS — CID 174265684

About N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine

N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine (PubChem CID 174265684) has the molecular formula C64H67BN2OS and a molecular weight of 923.13 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine
• PubChem CID: 174265684
• Molecular Formula: C64H67BN2OS
• Molecular Weight: 923.13 g/mol
• Exact Mass: 922.51
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine
• SMILES: Cc1cc2c3c(c1)N(c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c1)C(C)(C)c1ccccc1-4)c1ccc(C(C)(C)C)cc1B3c1sc3ccc(C(C)(C)C)cc3c1O2
• InChI: InChI=1S/C64H67BN2OS/c1-38-32-53-57-54(33-38)68-58-47-34-41(62(8,9)10)25-31-55(47)69-59(58)65(57)50-35-42(63(11,12)13)24-30-51(50)67(53)45-36-49-56(46-18-16-17-19-48(46)64(49,14)15)52(37-45)66(43-26-20-39(21-27-43)60(2,3)4)44-28-22-40(23-29-44)61(5,6)7/h16-37H,1-15H3
• InChIKey: VVEMAAMUCHGRAL-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.13
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine (CID 174265684) is N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine is Cc1cc2c3c(c1)N(c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c1)C(C)(C)c1ccccc1-4)c1ccc(C(C)(C)C)cc1B3c1sc3ccc(C(C)(C)C)cc3c1O2.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine?

The InChIKey is VVEMAAMUCHGRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67BN2OS/c1-38-32-53-57-54(33-38)68-58-47-34-41(62(8,9)10)25-31-55(47)69-59(58)65(57)50-35-42(63(11,12)13)24-30-51(50)67(53)45-36-49-56(46-18-16-17-19-48(46)64(49,14)15)52(37-45)66(43-26-20-39(21-27-43)60(2,3)4)44-28-22-40(23-29-44)61(5,6)7/h16-37H,1-15H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine?

N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine has a molecular weight of 923.13 g/mol, XLogP of 16.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-2-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethylfluoren-4-amine is sourced from PubChem (CID 174265684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).