benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate

benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate (PubChem CID 170544184) has the molecular formula C122H74B3F8N9O3 and a molecular weight of 1898.41 g/mol. Its IUPAC name is benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate.

Molecular Properties

Compound Name	benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate
PubChem CID	170544184
Molecular Formula	C122H74B3F8N9O3
Molecular Weight	1898.41 g/mol
Exact Mass	1897.61
IUPAC Name	benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate
SMILES	O=C(OCc1ccccc1)c1cc2c3c(c1)N(c1cc(F)cc(F)c1)c1cc4c(cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cc(F)cc(F)c1)B1c2cc(N(c3ccccc3)c3ccccc3)cc3c2N2c5c(cc(N(c6ccccc6)c6ccccc6)cc5B5c6cc(N(c7ccccc7)c7ccccc7)ccc6N(c6cc(F)cc(F)c6)c6cc(c1c2c65)N4c1cc(F)cc(F)c1)O3
InChI	InChI=1S/C122H74B3F8N9O3/c126-76-52-77(127)57-94(56-76)138-106-48-46-92(134(84-30-12-2-13-31-84)85-32-14-3-15-33-85)64-100(106)123-102-70-103-109(71-108(102)140(96-60-80(130)54-81(131)61-96)111-51-75(50-110(138)116(111)123)122(143)144-73-74-28-10-1-11-29-74)141(97-62-82(132)55-83(133)63-97)113-72-112-117-121-118(113)125(103)105-67-99(137(90-42-24-8-25-43-90)91-44-26-9-27-45-91)69-115-120(105)142(121)119-104(66-98(68-114(119)145-115)136(88-38-20-6-21-39-88)89-40-22-7-23-41-89)124(117)101-65-93(47-49-107(101)139(112)95-58-78(128)53-79(129)59-95)135(86-34-16-4-17-35-86)87-36-18-5-19-37-87/h1-72H,73H2
InChIKey	OOEYWCMBDLXCAD-UHFFFAOYSA-N
XLogP	26.92
TPSA	64.69 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	19
Heavy Atoms	145
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1898.41
LogP ≤ 5	26.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Analyze benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate?

The IUPAC name of benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate (CID 170544184) is benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate.

What is the SMILES notation for benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate?

The canonical SMILES for benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate is O=C(OCc1ccccc1)c1cc2c3c(c1)N(c1cc(F)cc(F)c1)c1cc4c(cc1B3c1cc(N(c3ccccc3)c3ccccc3)ccc1N2c1cc(F)cc(F)c1)B1c2cc(N(c3ccccc3)c3ccccc3)cc3c2N2c5c(cc(N(c6ccccc6)c6ccccc6)cc5B5c6cc(N(c7ccccc7)c7ccccc7)ccc6N(c6cc(F)cc(F)c6)c6cc(c1c2c65)N4c1cc(F)cc(F)c1)O3.

What is the InChIKey of benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate?

The InChIKey is OOEYWCMBDLXCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H74B3F8N9O3/c126-76-52-77(127)57-94(56-76)138-106-48-46-92(134(84-30-12-2-13-31-84)85-32-14-3-15-33-85)64-100(106)123-102-70-103-109(71-108(102)140(96-60-80(130)54-81(131)61-96)111-51-75(50-110(138)116(111)123)122(143)144-73-74-28-10-1-11-29-74)141(97-62-82(132)55-83(133)63-97)113-72-112-117-121-118(113)125(103)105-67-99(137(90-42-24-8-25-43-90)91-44-26-9-27-45-91)69-115-120(105)142(121)119-104(66-98(68-114(119)145-115)136(88-38-20-6-21-39-88)89-40-22-7-23-41-89)124(117)101-65-93(47-49-107(101)139(112)95-58-78(128)53-79(129)59-95)135(86-34-16-4-17-35-86)87-36-18-5-19-37-87/h1-72H,73H2.

What are the key properties of benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate?

Where does this data come from?

All data for benzyl 14,20,24,28-tetrakis(3,5-difluorophenyl)-10,32,38,44-tetrakis(N-phenylanilino)-41-oxa-14,20,24,28,48-pentaza-3,7,35-triboratetradecacyclo[25.21.1.17,15.136,40.02,25.03,46.04,23.06,21.08,13.029,34.035,49.042,47.019,51.048,50]henpentaconta-1(49),2(25),4(23),5,8(13),9,11,15(51),16,18,21,26,29(34),30,32,36,38,40(50),42(47),43,45-henicosaene-17-carboxylate is sourced from PubChem (CID 170544184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).