4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene

C67H83BN2S — CID 167385835

About 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene

4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene (PubChem CID 167385835) has the molecular formula C67H83BN2S and a molecular weight of 959.29 g/mol. Its IUPAC name is 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene.

Molecular Properties

• Compound Name: 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene
• PubChem CID: 167385835
• Molecular Formula: C67H83BN2S
• Molecular Weight: 959.29 g/mol
• Exact Mass: 958.64
• IUPAC Name: 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3C1=C(SC3C1C(C)(C)CCC3(C)C)N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C67H83BN2S/c1-40-33-53-56-54(34-40)70(51-38-48-46(62(6,7)27-29-64(48,10)11)36-43(51)41-21-19-18-20-22-41)59-57(55-58(71-59)67(16,17)32-31-66(55,14)15)68(56)50-37-47-49(65(12,13)30-28-63(47,8)9)39-52(50)69(53)42-23-24-44-45(35-42)61(4,5)26-25-60(44,2)3/h18-24,33-39,55,58H,25-32H2,1-17H3
• InChIKey: FSKJURNRNVUENK-UHFFFAOYSA-N
• XLogP: 17.58
• 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	959.29
LogP ≤ 5	17.58
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 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene?

The IUPAC name of 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene (CID 167385835) is 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene.

What is the SMILES notation for 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene?

The canonical SMILES for 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1cc4c(cc1B3C1=C(SC3C1C(C)(C)CCC3(C)C)N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene?

The InChIKey is FSKJURNRNVUENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H83BN2S/c1-40-33-53-56-54(34-40)70(51-38-48-46(62(6,7)27-29-64(48,10)11)36-43(51)41-21-19-18-20-22-41)59-57(55-58(71-59)67(16,17)32-31-66(55,14)15)68(56)50-37-47-49(65(12,13)30-28-63(47,8)9)39-52(50)69(53)42-23-24-44-45(35-42)61(4,5)26-25-60(44,2)3/h18-24,33-39,55,58H,25-32H2,1-17H3.

What are the key properties of 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene?

4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene has a molecular weight of 959.29 g/mol, XLogP of 17.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,7,7,14,21,21,24,24-nonamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),12,14,16(28),18,20(25),26-heptaene is sourced from PubChem (CID 167385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).