15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

C65H75BN2S — CID 174123818

About 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (PubChem CID 174123818) has the molecular formula C65H75BN2S and a molecular weight of 927.21 g/mol. Its IUPAC name is 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• PubChem CID: 174123818
• Molecular Formula: C65H75BN2S
• Molecular Weight: 927.21 g/mol
• Exact Mass: 926.57
• IUPAC Name: 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
• SMILES: Cc1cc2c(cc1N1c3cc4sc5ccccc5c4cc3B3c4c(cc(C(C)(C)C)cc41)-c1cc4c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C65H75BN2S/c1-38-29-46-49(64(13,14)27-25-61(46,7)8)35-52(38)67-54-37-57-43(41-19-17-18-20-56(41)69-57)34-51(54)66-58-44(30-39(31-55(58)67)59(2,3)4)42-33-48-50(65(15,16)28-26-63(48,11)12)36-53(42)68(66)40-21-22-45-47(32-40)62(9,10)24-23-60(45,5)6/h17-22,29-37H,23-28H2,1-16H3
• InChIKey: JKPCKOLFDUSFLU-UHFFFAOYSA-N
• XLogP: 17.42
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.21
LogP ≤ 5	17.42
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 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The IUPAC name of 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (CID 174123818) is 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

What is the SMILES notation for 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The canonical SMILES for 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is Cc1cc2c(cc1N1c3cc4sc5ccccc5c4cc3B3c4c(cc(C(C)(C)C)cc41)-c1cc4c(cc1N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

The InChIKey is JKPCKOLFDUSFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H75BN2S/c1-38-29-46-49(64(13,14)27-25-61(46,7)8)35-52(38)67-54-37-57-43(41-19-17-18-20-56(41)69-57)34-51(54)66-58-44(30-39(31-55(58)67)59(2,3)4)42-33-48-50(65(15,16)28-26-63(48,11)12)36-53(42)68(66)40-21-22-45-47(32-40)62(9,10)24-23-60(45,5)6/h17-22,29-37H,23-28H2,1-16H3.

What are the key properties of 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?

15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene has a molecular weight of 927.21 g/mol, XLogP of 17.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-6,6,9,9-tetramethyl-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22-thia-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is sourced from PubChem (CID 174123818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).