24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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

C75H81BN2S — CID 167373460

About 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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

24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 167373460) has the molecular formula C75H81BN2S and a molecular weight of 1053.37 g/mol. Its IUPAC name is 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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: 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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: 167373460
• Molecular Formula: C75H81BN2S
• Molecular Weight: 1053.37 g/mol
• Exact Mass: 1052.62
• IUPAC Name: 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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(C(C)(C)C)cc1N2c1cc2c(cc1-c1cccc3c1ccc1ccccc13)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C75H81BN2S/c1-44-36-63-66-64(37-44)78(61-42-58-56(72(9,10)32-34-74(58,13)14)40-52(61)50-23-19-22-49-48-21-18-17-20-45(48)24-27-51(49)50)62-38-46(69(2,3)4)25-29-60(62)76(66)68-67(53-41-57-59(43-65(53)79-68)75(15,16)35-33-73(57,11)12)77(63)47-26-28-54-55(39-47)71(7,8)31-30-70(54,5)6/h17-29,36-43H,30-35H2,1-16H3
• InChIKey: XOEPNPNQSSYKLZ-UHFFFAOYSA-N
• XLogP: 19.61
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.37
LogP ≤ 5	19.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 167373460) is 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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(C(C)(C)C)cc1N2c1cc2c(cc1-c1cccc3c1ccc1ccccc13)C(C)(C)CCC2(C)C.

What is the InChIKey of 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 XOEPNPNQSSYKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H81BN2S/c1-44-36-63-66-64(37-44)78(61-42-58-56(72(9,10)32-34-74(58,13)14)40-52(61)50-23-19-22-49-48-21-18-17-20-45(48)24-27-51(49)50)62-38-46(69(2,3)4)25-29-60(62)76(66)68-67(53-41-57-59(43-65(53)79-68)75(15,16)35-33-73(57,11)12)77(63)47-26-28-54-55(39-47)71(7,8)31-30-70(54,5)6/h17-29,36-43H,30-35H2,1-16H3.

What are the key properties of 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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?

24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 1053.37 g/mol, XLogP of 19.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-7,7,10,10,18-pentamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-(5,5,8,8-tetramethyl-3-phenanthren-1-yl-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 167373460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).