7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

C69H73BN2S — CID 167374063

About 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene

7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (PubChem CID 167374063) has the molecular formula C69H73BN2S and a molecular weight of 973.24 g/mol. Its IUPAC name is 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 167374063
• Molecular Formula: C69H73BN2S
• Molecular Weight: 973.24 g/mol
• Exact Mass: 972.56
• IUPAC Name: 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H73BN2S/c1-42-34-58-61-59(35-42)72(56-40-53-51(66(6,7)30-32-68(53,10)11)38-47(56)44-22-18-15-19-23-44)57-36-45(43-20-16-14-17-21-43)24-27-55(57)70(61)63-62(48-39-52-54(41-60(48)73-63)69(12,13)33-31-67(52,8)9)71(58)46-25-26-49-50(37-46)65(4,5)29-28-64(49,2)3/h14-27,34-41H,28-33H2,1-13H3
• InChIKey: XRLBWBQLYDCZDI-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.24
LogP ≤ 5	17.67
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 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene (CID 167374063) is 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1ccc(-c3ccccc3)cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C.

What is the InChIKey of 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

The InChIKey is XRLBWBQLYDCZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H73BN2S/c1-42-34-58-61-59(35-42)72(56-40-53-51(66(6,7)30-32-68(53,10)11)38-47(56)44-22-18-15-19-23-44)57-36-45(43-20-16-14-17-21-43)24-27-55(57)70(61)63-62(48-39-52-54(41-60(48)73-63)69(12,13)33-31-67(52,8)9)71(58)46-25-26-49-50(37-46)65(4,5)29-28-64(49,2)3/h14-27,34-41H,28-33H2,1-13H3.

What are the key properties of 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene?

7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene has a molecular weight of 973.24 g/mol, XLogP of 17.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,10,10,18-pentamethyl-24-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 167374063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).