25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine

C162H174B2N6O3S — CID 174045032

About 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine

25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine (PubChem CID 174045032) has the molecular formula C162H174B2N6O3S and a molecular weight of 2306.90 g/mol. Its IUPAC name is 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine
• PubChem CID: 174045032
• Molecular Formula: C162H174B2N6O3S
• Molecular Weight: 2306.90 g/mol
• Exact Mass: 2305.36
• IUPAC Name: 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine
• SMILES: Cc1cc2c(cc1N1c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccc7c(c5)sc5cccc(CC8(C)CCC(C)(C)c9cc%10c%11c(oc%10cc98)B8c9cc(C(C)(C)C)ccc9N(c9cc%10c(cc9C)C(C)(C)CCC%10(C)C)c9cc(N(c%10ccc(C(C)(C)C)cc%10)c%10ccc%12oc%13ccccc%13c%12c%10)cc(c98)N%11c8ccc9c(c8)C(C)(C)CCC9(C)C)c57)cc1c43)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C162H174B2N6O3S/c1-94-75-115-121(158(26,27)70-67-153(115,16)17)89-129(94)169-127-60-49-98(149(6,7)8)77-125(127)163-142-131(167(103-54-58-113-117(80-103)155(20,21)65-63-151(113,12)13)144-111-87-119-123(91-137(111)172-146(144)163)160(30,31)72-69-157(119,24)25)82-106(84-133(142)169)165(100-42-36-35-37-43-100)105-53-57-109-140(86-105)174-139-46-40-41-96(141(109)139)93-162(34)74-73-161(32,33)120-88-112-138(92-124(120)162)173-147-145(112)168(104-55-59-114-118(81-104)156(22,23)66-64-152(114,14)15)132-83-107(166(101-51-47-97(48-52-101)148(3,4)5)102-56-62-136-110(79-102)108-44-38-39-45-135(108)171-136)85-134-143(132)164(147)126-78-99(150(9,10)11)50-61-128(126)170(134)130-90-122-116(76-95(130)2)154(18,19)68-71-159(122,28)29/h35-62,75-92H,63-74,93H2,1-34H3
• InChIKey: DVYCFNJINWWBQJ-UHFFFAOYSA-N
• XLogP: 42.38
• TPSA: 58.86 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2306.90
LogP ≤ 5	42.38
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 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine?

The IUPAC name of 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine (CID 174045032) is 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine.

What is the SMILES notation for 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine?

The canonical SMILES for 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine is Cc1cc2c(cc1N1c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc5c(c4)C(C)(C)CCC5(C)C)c4cc(N(c5ccccc5)c5ccc7c(c5)sc5cccc(CC8(C)CCC(C)(C)c9cc%10c%11c(oc%10cc98)B8c9cc(C(C)(C)C)ccc9N(c9cc%10c(cc9C)C(C)(C)CCC%10(C)C)c9cc(N(c%10ccc(C(C)(C)C)cc%10)c%10ccc%12oc%13ccccc%13c%12c%10)cc(c98)N%11c8ccc9c(c8)C(C)(C)CCC9(C)C)c57)cc1c43)C(C)(C)CCC6(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine?

The InChIKey is DVYCFNJINWWBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C162H174B2N6O3S/c1-94-75-115-121(158(26,27)70-67-153(115,16)17)89-129(94)169-127-60-49-98(149(6,7)8)77-125(127)163-142-131(167(103-54-58-113-117(80-103)155(20,21)65-63-151(113,12)13)144-111-87-119-123(91-137(111)172-146(144)163)160(30,31)72-69-157(119,24)25)82-106(84-133(142)169)165(100-42-36-35-37-43-100)105-53-57-109-140(86-105)174-139-46-40-41-96(141(109)139)93-162(34)74-73-161(32,33)120-88-112-138(92-124(120)162)173-147-145(112)168(104-55-59-114-118(81-104)156(22,23)66-64-152(114,14)15)132-83-107(166(101-51-47-97(48-52-101)148(3,4)5)102-56-62-136-110(79-102)108-44-38-39-45-135(108)171-136)85-134-143(132)164(147)126-78-99(150(9,10)11)50-61-128(126)170(134)130-90-122-116(76-95(130)2)154(18,19)68-71-159(122,28)29/h35-62,75-92H,63-74,93H2,1-34H3.

What are the key properties of 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine?

25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine has a molecular weight of 2306.90 g/mol, XLogP of 42.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N-[9-[[25-tert-butyl-18-(4-tert-butyl-N-dibenzofuran-2-ylanilino)-7,10,10-trimethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-7-yl]methyl]dibenzothiophen-3-yl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-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-decaen-18-amine is sourced from PubChem (CID 174045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).