18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C141H150B2N4S2Si — CID 174044751

About 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 174044751) has the molecular formula C141H150B2N4S2Si and a molecular weight of 2014.62 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 174044751
• Molecular Formula: C141H150B2N4S2Si
• Molecular Weight: 2014.62 g/mol
• Exact Mass: 2013.13
• IUPAC Name: 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)[Si](c1ccccc1)(c1ccc(CC5(C)CCC(C)(C)c6cc7c8c(sc7cc65)B5c6cc7c(cc6N(c6ccc9c(c6)C(C)(C)CCC9(C)C)c6cc(-c9ccccc9)cc(c65)N8c5ccc(C(C)(C)C)cc5)C(C)(C)CCC7(C)C)cc1)c1ccccc1-4)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C141H150B2N4S2Si/c1-84-68-115-123-116(69-84)147(126-97-75-103-109(139(23,24)65-60-134(103,13)14)81-119(97)148-128(126)142(123)111-77-105-107(137(19,20)63-61-135(105,15)16)79-113(111)144(115)90-49-54-99-101(72-90)132(9,10)58-56-130(99,5)6)92-48-53-96-95-40-34-35-41-121(95)150(122(96)74-92,93-38-32-29-33-39-93)94-51-42-85(43-52-94)83-141(27)67-66-140(25,26)104-76-98-120(82-110(104)141)149-127-125(98)146(89-46-44-88(45-47-89)129(2,3)4)118-71-87(86-36-30-28-31-37-86)70-117-124(118)143(127)112-78-106-108(138(21,22)64-62-136(106,17)18)80-114(112)145(117)91-50-55-100-102(73-91)133(11,12)59-57-131(100,7)8/h28-55,68-82H,56-67,83H2,1-27H3
• InChIKey: VGACUPOQVDWPEF-UHFFFAOYSA-N
• XLogP: 32.23
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2014.62
LogP ≤ 5	32.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 174044751) is 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)[Si](c1ccccc1)(c1ccc(CC5(C)CCC(C)(C)c6cc7c8c(sc7cc65)B5c6cc7c(cc6N(c6ccc9c(c6)C(C)(C)CCC9(C)C)c6cc(-c9ccccc9)cc(c65)N8c5ccc(C(C)(C)C)cc5)C(C)(C)CCC7(C)C)cc1)c1ccccc1-4)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is VGACUPOQVDWPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H150B2N4S2Si/c1-84-68-115-123-116(69-84)147(126-97-75-103-109(139(23,24)65-60-134(103,13)14)81-119(97)148-128(126)142(123)111-77-105-107(137(19,20)63-61-135(105,15)16)79-113(111)144(115)90-49-54-99-101(72-90)132(9,10)58-56-130(99,5)6)92-48-53-96-95-40-34-35-41-121(95)150(122(96)74-92,93-38-32-29-33-39-93)94-51-42-85(43-52-94)83-141(27)67-66-140(25,26)104-76-98-120(82-110(104)141)149-127-125(98)146(89-46-44-88(45-47-89)129(2,3)4)118-71-87(86-36-30-28-31-37-86)70-117-124(118)143(127)112-78-106-108(138(21,22)64-62-136(106,17)18)80-114(112)145(117)91-50-55-100-102(73-91)133(11,12)59-57-131(100,7)8/h28-55,68-82H,56-67,83H2,1-27H3.

What are the key properties of 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 2014.62 g/mol, XLogP of 32.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-5,5,8,8,23,23,26-heptamethyl-26-[[4-[3-[5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-18-yl]-5-phenylbenzo[b][1]benzosilol-5-yl]phenyl]methyl]-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 174044751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).