4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline

C78H82BN3O — CID 167371504

About 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline

4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline (PubChem CID 167371504) has the molecular formula C78H82BN3O and a molecular weight of 1088.35 g/mol. Its IUPAC name is 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline
• PubChem CID: 167371504
• Molecular Formula: C78H82BN3O
• Molecular Weight: 1088.35 g/mol
• Exact Mass: 1087.66
• IUPAC Name: 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline
• SMILES: Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(-c1ccc(N(c5ccccc5)c5ccccc5)cc1)cc4N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c13)C1(C)CCC5(C)C1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C78H82BN3O/c1-48-39-58-60(76(11,12)36-35-74(58,7)8)45-64(48)82-65-42-51(72(2,3)4)27-32-63(65)79-69-56-44-61-62(78(14)38-37-77(61,13)47-78)46-68(56)83-71(69)81(55-30-31-57-59(43-55)75(9,10)34-33-73(57,5)6)66-40-50(41-67(82)70(66)79)49-25-28-54(29-26-49)80(52-21-17-15-18-22-52)53-23-19-16-20-24-53/h15-32,39-46H,33-38,47H2,1-14H3
• InChIKey: PITHQLBZFNXCNC-UHFFFAOYSA-N
• XLogP: 19.67
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.35
LogP ≤ 5	19.67
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 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline?

The IUPAC name of 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline (CID 167371504) is 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline.

What is the SMILES notation for 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline?

The canonical SMILES for 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline is Cc1cc2c(cc1N1c3cc(C(C)(C)C)ccc3B3c4c1cc(-c1ccc(N(c5ccccc5)c5ccccc5)cc1)cc4N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c13)C1(C)CCC5(C)C1)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline?

The InChIKey is PITHQLBZFNXCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82BN3O/c1-48-39-58-60(76(11,12)36-35-74(58,7)8)45-64(48)82-65-42-51(72(2,3)4)27-32-63(65)79-69-56-44-61-62(78(14)38-37-77(61,13)47-78)46-68(56)83-71(69)81(55-30-31-57-59(43-55)75(9,10)34-33-73(57,5)6)66-40-50(41-67(82)70(66)79)49-25-28-54(29-26-49)80(52-21-17-15-18-22-52)53-23-19-16-20-24-53/h15-32,39-46H,33-38,47H2,1-14H3.

What are the key properties of 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline?

4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline has a molecular weight of 1088.35 g/mol, XLogP of 19.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[24-tert-butyl-6,9-dimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraoctacyclo[14.11.1.16,9.02,14.03,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-18-yl]-N,N-diphenylaniline is sourced from PubChem (CID 167371504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).