12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

C74H78BN3S — CID 157412735

About 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine

12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (PubChem CID 157412735) has the molecular formula C74H78BN3S and a molecular weight of 1052.34 g/mol. Its IUPAC name is 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• PubChem CID: 157412735
• Molecular Formula: C74H78BN3S
• Molecular Weight: 1052.34 g/mol
• Exact Mass: 1051.60
• IUPAC Name: 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine
• SMILES: Cc1ccccc1N(c1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c1ccccc1C
• InChI: InChI=1S/C74H78BN3S/c1-45-22-15-18-25-58(45)77(59-26-19-16-23-46(59)2)48-39-63-68-64(40-48)78(60-27-21-29-66-67(60)49-24-17-20-28-65(49)79-66)62-44-55-53(72(9,10)35-37-74(55,13)14)42-57(62)75(68)56-41-52-54(73(11,12)36-34-71(52,7)8)43-61(56)76(63)47-30-31-50-51(38-47)70(5,6)33-32-69(50,3)4/h15-31,38-44H,32-37H2,1-14H3
• InChIKey: BOLZQSWEYLXTON-UHFFFAOYSA-N
• XLogP: 19.27
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.34
LogP ≤ 5	19.27
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 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The IUPAC name of 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine (CID 157412735) is 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine.

What is the SMILES notation for 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The canonical SMILES for 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is Cc1ccccc1N(c1cc2c3c(c1)N(c1cccc4sc5ccccc5c14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c1ccccc1C.

What is the InChIKey of 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

The InChIKey is BOLZQSWEYLXTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H78BN3S/c1-45-22-15-18-25-58(45)77(59-26-19-16-23-46(59)2)48-39-63-68-64(40-48)78(60-27-21-29-66-67(60)49-24-17-20-28-65(49)79-66)62-44-55-53(72(9,10)35-37-74(55,13)14)42-57(62)75(68)56-41-52-54(73(11,12)36-34-71(52,7)8)43-61(56)76(63)47-30-31-50-51(38-47)70(5,6)33-32-69(50,3)4/h15-31,38-44H,32-37H2,1-14H3.

What are the key properties of 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine?

12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine has a molecular weight of 1052.34 g/mol, XLogP of 19.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-dibenzothiophen-1-yl-5,5,8,8,22,22,25,25-octamethyl-N,N-bis(2-methylphenyl)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 157412735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).