8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene

C63H59BN2S — CID 174017072

About 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene

8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene (PubChem CID 174017072) has the molecular formula C63H59BN2S and a molecular weight of 887.06 g/mol. Its IUPAC name is 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene.

Molecular Properties

• Compound Name: 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene
• PubChem CID: 174017072
• Molecular Formula: C63H59BN2S
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.45
• IUPAC Name: 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene
• SMILES: Cc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1ccccc1c4-c1c(ccc4sc5ccccc5c14)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H59BN2S/c1-38-33-46-48(63(8,9)32-31-61(46,4)5)37-52(38)65-50-26-23-40(39-17-11-10-12-18-39)34-49(50)64-59-53(65)35-41-19-13-14-20-43(41)57(59)58-51(27-28-55-56(58)44-21-15-16-22-54(44)67-55)66(64)42-24-25-45-47(36-42)62(6,7)30-29-60(45,2)3/h10-28,33-37H,29-32H2,1-9H3
• InChIKey: WZBCJEIGZMJUME-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	16.59
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 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene?

The IUPAC name of 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene (CID 174017072) is 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene.

What is the SMILES notation for 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene?

The canonical SMILES for 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene is Cc1cc2c(cc1N1c3ccc(-c4ccccc4)cc3B3c4c1cc1ccccc1c4-c1c(ccc4sc5ccccc5c14)N3c1ccc3c(c1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene?

The InChIKey is WZBCJEIGZMJUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H59BN2S/c1-38-33-46-48(63(8,9)32-31-61(46,4)5)37-52(38)65-50-26-23-40(39-17-11-10-12-18-39)34-49(50)64-59-53(65)35-41-19-13-14-20-43(41)57(59)58-51(27-28-55-56(58)44-21-15-16-22-54(44)67-55)66(64)42-24-25-45-47(36-42)62(6,7)30-29-60(45,2)3/h10-28,33-37H,29-32H2,1-9H3.

What are the key properties of 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene?

8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene has a molecular weight of 887.06 g/mol, XLogP of 16.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene is sourced from PubChem (CID 174017072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).