15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine

C72H76BN3S — CID 159911637

About 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine

15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine (PubChem CID 159911637) has the molecular formula C72H76BN3S and a molecular weight of 1026.30 g/mol. Its IUPAC name is 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

Molecular Properties

• Compound Name: 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• PubChem CID: 159911637
• Molecular Formula: C72H76BN3S
• Molecular Weight: 1026.30 g/mol
• Exact Mass: 1025.59
• IUPAC Name: 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2sc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C72H76BN3S/c1-67(2,3)45-25-29-52-53-40-49(28-32-64(53)77-65(52)39-45)75-60-42-51(74(47-21-17-15-18-22-47)48-23-19-16-20-24-48)27-31-58(60)73-59-43-56-57(72(13,14)36-35-71(56,11)12)44-61(59)76(63-38-46(68(4,5)6)37-62(75)66(63)73)50-26-30-54-55(41-50)70(9,10)34-33-69(54,7)8/h15-32,37-44H,33-36H2,1-14H3
• InChIKey: NXGDIUBTUSFEGQ-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1026.30
LogP ≤ 5	18.90
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 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The IUPAC name of 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine (CID 159911637) is 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine.

What is the SMILES notation for 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The canonical SMILES for 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine is CC(C)(C)c1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc2sc3cc(C(C)(C)C)ccc3c2c1)C(C)(C)CCC4(C)C.

What is the InChIKey of 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

The InChIKey is NXGDIUBTUSFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H76BN3S/c1-67(2,3)45-25-29-52-53-40-49(28-32-64(53)77-65(52)39-45)75-60-42-51(74(47-21-17-15-18-22-47)48-23-19-16-20-24-48)27-31-58(60)73-59-43-56-57(72(13,14)36-35-71(56,11)12)44-61(59)76(63-38-46(68(4,5)6)37-62(75)66(63)73)50-26-30-54-55(41-50)70(9,10)34-33-69(54,7)8/h15-32,37-44H,33-36H2,1-14H3.

What are the key properties of 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine?

15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine has a molecular weight of 1026.30 g/mol, XLogP of 18.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-18-(7-tert-butyldibenzothiophen-2-yl)-5,5,8,8-tetramethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13,15,17(25),19(24),20,22-nonaen-21-amine is sourced from PubChem (CID 159911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).