26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine

C137H128B2N6S4 — CID 174044593

About 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine

26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine (PubChem CID 174044593) has the molecular formula C137H128B2N6S4 and a molecular weight of 2008.46 g/mol. Its IUPAC name is 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine.

Molecular Properties

• Compound Name: 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine
• PubChem CID: 174044593
• Molecular Formula: C137H128B2N6S4
• Molecular Weight: 2008.46 g/mol
• Exact Mass: 2006.93
• IUPAC Name: 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine
• SMILES: Cc1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5cccc6c5sc5ccccc56)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)C(C)(C)CCC7(C)Cc2cccc(N(c3ccccc3)c3cc5c6c(c3)N(c3cccc7c3sc3ccccc37)c3c(sc7cc8c(cc37)C(C)(C)CCC8(C)C)B6c3cc6c(cc3N5c3ccc(C(C)(C)C)cc3)C(C)(C)CCC6(C)C)c2)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C137H128B2N6S4/c1-82-52-56-88(57-53-82)142-111-77-103-101(131(7,8)61-63-133(103,11)12)75-107(111)139-121-113(142)69-91(140(85-37-23-20-24-38-85)86-39-25-21-26-40-86)71-115(121)144(109-48-34-46-95-93-44-29-31-50-117(93)146-125(95)109)124-98-74-100-106(80-120(98)149-128(124)139)137(19,67-66-136(100,17)18)81-83-36-33-43-90(68-83)141(87-41-27-22-28-42-87)92-70-114-122-116(72-92)145(110-49-35-47-96-94-45-30-32-51-118(94)147-126(96)110)123-97-73-99-105(135(15,16)65-60-130(99,5)6)79-119(97)148-127(123)138(122)108-76-102-104(134(13,14)64-62-132(102,9)10)78-112(108)143(114)89-58-54-84(55-59-89)129(2,3)4/h20-59,68-80H,60-67,81H2,1-19H3
• InChIKey: JXPFGQYTLSLIKC-UHFFFAOYSA-N
• XLogP: 36.18
• TPSA: 19.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2008.46
LogP ≤ 5	36.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine?

The IUPAC name of 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine (CID 174044593) is 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine.

What is the SMILES notation for 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine?

The canonical SMILES for 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine is Cc1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5cccc6c5sc5ccccc56)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)C(C)(C)CCC7(C)Cc2cccc(N(c3ccccc3)c3cc5c6c(c3)N(c3cccc7c3sc3ccccc37)c3c(sc7cc8c(cc37)C(C)(C)CCC8(C)C)B6c3cc6c(cc3N5c3ccc(C(C)(C)C)cc3)C(C)(C)CCC6(C)C)c2)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine?

The InChIKey is JXPFGQYTLSLIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C137H128B2N6S4/c1-82-52-56-88(57-53-82)142-111-77-103-101(131(7,8)61-63-133(103,11)12)75-107(111)139-121-113(142)69-91(140(85-37-23-20-24-38-85)86-39-25-21-26-40-86)71-115(121)144(109-48-34-46-95-93-44-29-31-50-117(93)146-125(95)109)124-98-74-100-106(80-120(98)149-128(124)139)137(19,67-66-136(100,17)18)81-83-36-33-43-90(68-83)141(87-41-27-22-28-42-87)92-70-114-122-116(72-92)145(110-49-35-47-96-94-45-30-32-51-118(94)147-126(96)110)123-97-73-99-105(135(15,16)65-60-130(99,5)6)79-119(97)148-127(123)138(122)108-76-102-104(134(13,14)64-62-132(102,9)10)78-112(108)143(114)89-58-54-84(55-59-89)129(2,3)4/h20-59,68-80H,60-67,81H2,1-19H3.

What are the key properties of 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine?

26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine has a molecular weight of 2008.46 g/mol, XLogP of 36.18, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[[3-(N-[12-(4-tert-butylphenyl)-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26,26-octamethyl-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-15-yl]anilino)phenyl]methyl]-18-dibenzothiophen-4-yl-5,5,8,8,23,23,26-heptamethyl-12-(4-methylphenyl)-N,N-diphenyl-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-15-amine is sourced from PubChem (CID 174044593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).