11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

C64H73BN2S — CID 167394309

About 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene

11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (PubChem CID 167394309) has the molecular formula C64H73BN2S and a molecular weight of 913.18 g/mol. Its IUPAC name is 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

Molecular Properties

• Compound Name: 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• PubChem CID: 167394309
• Molecular Formula: C64H73BN2S
• Molecular Weight: 913.18 g/mol
• Exact Mass: 912.56
• IUPAC Name: 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1sc1cc(C(C)(C)C)ccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C
• InChI: InChI=1S/C64H73BN2S/c1-37-28-53-56-54(29-37)67(50-19-17-18-41-40-22-20-38(58(2,3)4)30-55(40)68-57(41)50)52-35-47-45(63(13,14)36-64(47,15)16)33-49(52)65(56)48-32-44-46(62(11,12)27-26-61(44,9)10)34-51(48)66(53)39-21-23-42-43(31-39)60(7,8)25-24-59(42,5)6/h17-23,28-35H,24-27,36H2,1-16H3
• InChIKey: DLOUDMXYKDYMGG-UHFFFAOYSA-N
• XLogP: 16.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.18
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The IUPAC name of 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene (CID 167394309) is 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene.

What is the SMILES notation for 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The canonical SMILES for 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is Cc1cc2c3c(c1)N(c1cccc4c1sc1cc(C(C)(C)C)ccc14)c1cc4c(cc1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CC4(C)C.

What is the InChIKey of 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

The InChIKey is DLOUDMXYKDYMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73BN2S/c1-37-28-53-56-54(29-37)67(50-19-17-18-41-40-22-20-38(58(2,3)4)30-55(40)68-57(41)50)52-35-47-45(63(13,14)36-64(47,15)16)33-49(52)65(56)48-32-44-46(62(11,12)27-26-61(44,9)10)34-51(48)66(53)39-21-23-42-43(31-39)60(7,8)25-24-59(42,5)6/h17-23,28-35H,24-27,36H2,1-16H3.

What are the key properties of 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene?

11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene has a molecular weight of 913.18 g/mol, XLogP of 16.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(7-tert-butyldibenzothiophen-4-yl)-5,5,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene is sourced from PubChem (CID 167394309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).