1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene

C67H79BN2S — CID 160533460

About 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene

1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene (PubChem CID 160533460) has the molecular formula C67H79BN2S and a molecular weight of 955.26 g/mol. Its IUPAC name is 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene.

Molecular Properties

• Compound Name: 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene
• PubChem CID: 160533460
• Molecular Formula: C67H79BN2S
• Molecular Weight: 955.26 g/mol
• Exact Mass: 954.61
• IUPAC Name: 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4c(c1B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C1(C)CCC3(C)CC1)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C67H79BN2S/c1-40-33-53-56-54(34-40)70(51-38-47-46(62(6,7)25-26-63(47,8)9)36-43(51)41-19-17-16-18-20-41)52-39-49-48(66(14)29-31-67(49,15)32-30-66)37-50(52)68(56)57-55-58(65(12,13)28-27-64(55,10)11)71-59(57)69(53)42-21-22-44-45(35-42)61(4,5)24-23-60(44,2)3/h16-22,33-39H,23-32H2,1-15H3
• InChIKey: QVVUGHSCKWBURW-UHFFFAOYSA-N
• XLogP: 16.96
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	16.96
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 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene?

The IUPAC name of 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene (CID 160533460) is 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene.

What is the SMILES notation for 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene?

The canonical SMILES for 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1sc4c(c1B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C1(C)CCC3(C)CC1)C(C)(C)CCC4(C)C.

What is the InChIKey of 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene?

The InChIKey is QVVUGHSCKWBURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H79BN2S/c1-40-33-53-56-54(34-40)70(51-38-47-46(62(6,7)25-26-63(47,8)9)36-43(51)41-19-17-16-18-20-41)52-39-49-48(66(14)29-31-67(49,15)32-30-66)37-50(52)68(56)57-55-58(65(12,13)28-27-64(55,10)11)71-59(57)69(53)42-21-22-44-45(35-42)61(4,5)24-23-60(44,2)3/h16-22,33-39H,23-32H2,1-15H3.

What are the key properties of 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene?

1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene has a molecular weight of 955.26 g/mol, XLogP of 16.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8,8,11,11,18,25-heptamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-13-thia-15,21-diaza-5-boraoctacyclo[23.2.2.15,16.02,24.04,22.06,14.07,12.020,30]triaconta-2(24),3,6(14),7(12),16(30),17,19,22-octaene is sourced from PubChem (CID 160533460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).