2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene

C65H61BN2S2 — CID 174125656

About 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene

2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene (PubChem CID 174125656) has the molecular formula C65H61BN2S2 and a molecular weight of 945.16 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
• PubChem CID: 174125656
• Molecular Formula: C65H61BN2S2
• Molecular Weight: 945.16 g/mol
• Exact Mass: 944.44
• IUPAC Name: 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c-2ccc2c1-c1ccccc1C2(C)C)Sc1ccccc1S4
• InChI: InChI=1S/C65H61BN2S2/c1-38-31-45-42-26-27-47-59(43-21-15-16-22-46(43)65(47,10)11)61(42)68(51-28-25-41(62(3,4)5)34-44(51)40-19-13-12-14-20-40)66-50-36-57-58(70-56-24-18-17-23-55(56)69-57)37-53(50)67(54(32-38)60(45)66)52-35-49-48(33-39(52)2)63(6,7)29-30-64(49,8)9/h12-28,31-37H,29-30H2,1-11H3
• InChIKey: VTGMPZHJAWRBFI-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.16
LogP ≤ 5	17.25
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 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The IUPAC name of 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene (CID 174125656) is 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene.

What is the SMILES notation for 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The canonical SMILES for 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1c-2ccc2c1-c1ccccc1C2(C)C)Sc1ccccc1S4.

What is the InChIKey of 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The InChIKey is VTGMPZHJAWRBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61BN2S2/c1-38-31-45-42-26-27-47-59(43-21-15-16-22-46(43)65(47,10)11)61(42)68(51-28-25-41(62(3,4)5)34-44(51)40-19-13-12-14-20-40)66-50-36-57-58(70-56-24-18-17-23-55(56)69-57)37-53(50)67(54(32-38)60(45)66)52-35-49-48(33-39(52)2)63(6,7)29-30-64(49,8)9/h12-28,31-37H,29-30H2,1-11H3.

What are the key properties of 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene has a molecular weight of 945.16 g/mol, XLogP of 17.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2-phenylphenyl)-11,11,18-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-25,32-dithia-2,21-diaza-1-boranonacyclo[18.15.1.03,15.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-3(15),4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene is sourced from PubChem (CID 174125656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).