2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene

C70H61BN2OS2 — CID 174129333

About 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene

2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene (PubChem CID 174129333) has the molecular formula C70H61BN2OS2 and a molecular weight of 1021.22 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene
• PubChem CID: 174129333
• Molecular Formula: C70H61BN2OS2
• Molecular Weight: 1021.22 g/mol
• Exact Mass: 1020.43
• IUPAC Name: 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(oc6ccccc61)c5-c1ccc5c(c1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C5(C)C)Sc1ccccc1S4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C70H61BN2OS2/c1-40-34-50-51(69(7,8)33-32-68(50,5)6)37-54(40)72-55-39-61-60(75-58-26-18-19-27-59(58)76-61)38-52(55)71-64-56(72)36-47-43-22-15-17-25-57(43)74-66(47)63(64)45-29-30-49-62(44-23-14-16-24-48(44)70(49,9)10)65(45)73(71)53-31-28-42(67(2,3)4)35-46(53)41-20-12-11-13-21-41/h11-31,34-39H,32-33H2,1-10H3
• InChIKey: NGKIAJHAIZLCKS-UHFFFAOYSA-N
• XLogP: 18.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.22
LogP ≤ 5	18.84
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 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene?

The IUPAC name of 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene (CID 174129333) is 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene.

What is the SMILES notation for 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene?

The canonical SMILES for 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c1cc1c(oc6ccccc61)c5-c1ccc5c(c1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C5(C)C)Sc1ccccc1S4)C(C)(C)CCC2(C)C.

What is the InChIKey of 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene?

The InChIKey is NGKIAJHAIZLCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H61BN2OS2/c1-40-34-50-51(69(7,8)33-32-68(50,5)6)37-54(40)72-55-39-61-60(75-58-26-18-19-27-59(58)76-61)38-52(55)71-64-56(72)36-47-43-22-15-17-25-57(43)74-66(47)63(64)45-29-30-49-62(44-23-14-16-24-48(44)70(49,9)10)65(45)73(71)53-31-28-42(67(2,3)4)35-46(53)41-20-12-11-13-21-41/h11-31,34-39H,32-33H2,1-10H3.

What are the key properties of 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene?

2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene has a molecular weight of 1021.22 g/mol, XLogP of 18.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-28-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-32,39-dithia-2,28-diaza-1-boraundecacyclo[25.15.1.03,15.04,12.05,10.016,43.017,25.019,24.029,42.031,40.033,38]tritetraconta-3(15),4(12),5,7,9,13,16,19,21,23,25,27(43),29,31(40),33,35,37,41-octadecaene is sourced from PubChem (CID 174129333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).