6,6,9,9,15-pentamethyl-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

C62H69BN2S — CID 174016857

About 6,6,9,9,15-pentamethyl-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

6,6,9,9,15-pentamethyl-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 174016857) has the molecular formula C62H69BN2S and a molecular weight of 885.13 g/mol. Its IUPAC name is 6,6,9,9,15-pentamethyl-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: 6,6,9,9,15-pentamethyl-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: 174016857
• Molecular Formula: C62H69BN2S
• Molecular Weight: 885.13 g/mol
• Exact Mass: 884.53
• IUPAC Name: 6,6,9,9,15-pentamethyl-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: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4sc5ccccc5c4cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C62H69BN2S/c1-36-27-42-40-31-46-48(62(13,14)26-24-60(46,9)10)34-51(40)65(38-19-20-43-45(30-38)59(7,8)22-21-57(43,3)4)63-49-32-41-39-17-15-16-18-54(39)66-55(41)35-52(49)64(53(28-36)56(42)63)50-33-47-44(29-37(50)2)58(5,6)23-25-61(47,11)12/h15-20,27-35H,21-26H2,1-14H3
• InChIKey: IYCHGZYFDOPPDU-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.13
LogP ≤ 5	16.43
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 6,6,9,9,15-pentamethyl-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 6,6,9,9,15-pentamethyl-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 174016857) is 6,6,9,9,15-pentamethyl-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 6,6,9,9,15-pentamethyl-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 6,6,9,9,15-pentamethyl-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 Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1cc4sc5ccccc5c4cc1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 6,6,9,9,15-pentamethyl-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 IYCHGZYFDOPPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69BN2S/c1-36-27-42-40-31-46-48(62(13,14)26-24-60(46,9)10)34-51(40)65(38-19-20-43-45(30-38)59(7,8)22-21-57(43,3)4)63-49-32-41-39-17-15-16-18-54(39)66-55(41)35-52(49)64(53(28-36)56(42)63)50-33-47-44(29-37(50)2)58(5,6)23-25-61(47,11)12/h15-20,27-35H,21-26H2,1-14H3.

What are the key properties of 6,6,9,9,15-pentamethyl-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?

6,6,9,9,15-pentamethyl-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 885.13 g/mol, XLogP of 16.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,9,9,15-pentamethyl-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 174016857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).