18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

C74H74BN3OS — CID 167371570

About 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 167371570) has the molecular formula C74H74BN3OS and a molecular weight of 1064.30 g/mol. Its IUPAC name is 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 167371570
• Molecular Formula: C74H74BN3OS
• Molecular Weight: 1064.30 g/mol
• Exact Mass: 1063.56
• IUPAC Name: 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6cccc7c6sc6ccccc67)c6cc(N(c7ccccc7)c7ccccc7)cc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C74H74BN3OS/c1-69(2)32-33-70(3,4)53-38-47(30-31-52(53)69)77-60-43-56-55(72(7,8)35-36-73(56,9)10)42-58(60)75-65-61(77)39-48(76(45-22-15-13-16-23-45)46-24-17-14-18-25-46)40-62(65)78(59-28-21-27-50-49-26-19-20-29-64(49)80-67(50)59)66-51-41-54-57(44-63(51)79-68(66)75)74(11,12)37-34-71(54,5)6/h13-31,38-44H,32-37H2,1-12H3
• InChIKey: LUHXIWZDGLEXLM-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.30
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 167371570) is 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6oc7cc8c(cc7c6N(c6cccc7c6sc6ccccc67)c6cc(N(c7ccccc7)c7ccccc7)cc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is LUHXIWZDGLEXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H74BN3OS/c1-69(2)32-33-70(3,4)53-38-47(30-31-52(53)69)77-60-43-56-55(72(7,8)35-36-73(56,9)10)42-58(60)75-65-61(77)39-48(76(45-22-15-13-16-23-45)46-24-17-14-18-25-46)40-62(65)78(59-28-21-27-50-49-26-19-20-29-64(49)80-67(50)59)66-51-41-54-57(44-63(51)79-68(66)75)74(11,12)37-34-71(54,5)6/h13-31,38-44H,32-37H2,1-12H3.

What are the key properties of 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 1064.30 g/mol, XLogP of 19.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-N,N-diphenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 167371570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).