N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine

C148H154B2N6OS — CID 174028963

About N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine

N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine (PubChem CID 174028963) has the molecular formula C148H154B2N6OS and a molecular weight of 2086.59 g/mol. Its IUPAC name is N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine.

Molecular Properties

• Compound Name: N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine
• PubChem CID: 174028963
• Molecular Formula: C148H154B2N6OS
• Molecular Weight: 2086.59 g/mol
• Exact Mass: 2085.21
• IUPAC Name: N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine
• SMILES: CC(C)(C)c1cc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(N(c7ccccc7)c7ccccc7)cc2c53)C(C)(C)CCC6(C)Cc2cccc(N(c3ccccc3)c3cc5c6c(c3)N(c3ccc7oc8ccccc8c7c3)c3cc7c(cc3B6c3cc6c(cc3N5c3ccc5c(c3)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)c2)C(C)(C)CCC4(C)C)cc2c1sc1ccccc12
• InChI: InChI=1S/C148H154B2N6OS/c1-136(2,3)117-76-98(73-104-102-50-37-39-52-132(102)158-135(104)117)156-125-87-114-111(143(16,17)65-68-146(114,22)23)83-120(125)150-121-84-116-115(88-124(121)155(97-54-57-106-108(75-97)140(10,11)62-60-138(106,6)7)127-77-99(78-129(156)134(127)150)151(91-42-30-27-31-43-91)92-44-32-28-33-45-92)147(24,25)69-70-148(116,26)89-90-41-40-48-94(71-90)152(93-46-34-29-35-47-93)100-79-126-133-128(80-100)154(96-53-56-105-107(74-96)139(8,9)61-59-137(105,4)5)123-86-113-110(142(14,15)64-67-145(113,20)21)82-119(123)149(133)118-81-109-112(144(18,19)66-63-141(109,12)13)85-122(118)153(126)95-55-58-131-103(72-95)101-49-36-38-51-130(101)157-131/h27-58,71-88H,59-70,89H2,1-26H3
• InChIKey: LONSHMIUEYMXOH-UHFFFAOYSA-N
• XLogP: 37.67
• TPSA: 32.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2086.59
LogP ≤ 5	37.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

The IUPAC name of N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine (CID 174028963) is N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine.

What is the SMILES notation for N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

The canonical SMILES for N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine is CC(C)(C)c1cc(N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(N(c7ccccc7)c7ccccc7)cc2c53)C(C)(C)CCC6(C)Cc2cccc(N(c3ccccc3)c3cc5c6c(c3)N(c3ccc7oc8ccccc8c7c3)c3cc7c(cc3B6c3cc6c(cc3N5c3ccc5c(c3)C(C)(C)CCC5(C)C)C(C)(C)CCC6(C)C)C(C)(C)CCC7(C)C)c2)C(C)(C)CCC4(C)C)cc2c1sc1ccccc12.

What is the InChIKey of N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

The InChIKey is LONSHMIUEYMXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C148H154B2N6OS/c1-136(2,3)117-76-98(73-104-102-50-37-39-52-132(102)158-135(104)117)156-125-87-114-111(143(16,17)65-68-146(114,22)23)83-120(125)150-121-84-116-115(88-124(121)155(97-54-57-106-108(75-97)140(10,11)62-60-138(106,6)7)127-77-99(78-129(156)134(127)150)151(91-42-30-27-31-43-91)92-44-32-28-33-45-92)147(24,25)69-70-148(116,26)89-90-41-40-48-94(71-90)152(93-46-34-29-35-47-93)100-79-126-133-128(80-100)154(96-53-56-105-107(74-96)139(8,9)61-59-137(105,4)5)123-86-113-110(142(14,15)64-67-145(113,20)21)82-119(123)149(133)118-81-109-112(144(18,19)66-63-141(109,12)13)85-122(118)153(126)95-55-58-131-103(72-95)101-49-36-38-51-130(101)157-131/h27-58,71-88H,59-70,89H2,1-26H3.

What are the key properties of N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine?

N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine has a molecular weight of 2086.59 g/mol, XLogP of 37.67, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[18-(4-tert-butyldibenzothiophen-2-yl)-5,8,8,22,22,25,25-heptamethyl-15-(N-phenylanilino)-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-5-yl]methyl]phenyl]-12-dibenzofuran-2-yl-5,5,8,8,22,22,25,25-octamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13(29),14,16,19,21(26),27-nonaen-15-amine is sourced from PubChem (CID 174028963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).