17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene

C130H88B2N10OS4 — CID 174027378

About 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene

17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene (PubChem CID 174027378) has the molecular formula C130H88B2N10OS4 and a molecular weight of 1956.09 g/mol. Its IUPAC name is 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene.

Molecular Properties

• Compound Name: 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene
• PubChem CID: 174027378
• Molecular Formula: C130H88B2N10OS4
• Molecular Weight: 1956.09 g/mol
• Exact Mass: 1954.62
• IUPAC Name: 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene
• SMILES: CSc1ccc2c(c1)c1cc(SC)cc3c1n2-c1cc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c(C)c2c1B3n1c3ccc(-c4c(C)cc(-c5ccc(-c6cc7c8c(c6C)-c6cc9c%10ccccc%10oc9c9c%10ccccc%10n(c69)B8c6cc(SC)cc8c9cc(SC)ccc9n-7c68)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4C)cc3c3cc(-c4c(C)cccc4C)cc-2c31
• InChI: InChI=1S/C130H88B2N10OS4/c1-69-29-27-30-70(2)113(69)84-58-97-94-57-81(46-50-109(94)141-120(97)102(59-84)115-73(5)92(67-110-118(115)131(141)104-64-87(146-9)62-98-95-60-85(144-7)47-51-106(95)139(110)121(98)104)79-39-28-40-82(55-79)129-135-125(75-31-15-11-16-32-75)133-126(136-129)76-33-17-12-18-34-76)114-71(3)53-83(54-72(114)4)89-49-45-80(56-101(89)130-137-127(77-35-19-13-20-36-77)134-128(138-130)78-37-21-14-22-38-78)93-68-111-119-116(74(93)6)103-66-100-90-41-24-26-44-112(90)143-124(100)117-91-42-23-25-43-108(91)142(123(103)117)132(119)105-65-88(147-10)63-99-96-61-86(145-8)48-52-107(96)140(111)122(99)105/h11-68H,1-10H3
• InChIKey: JDFKWXDXABSBMW-UHFFFAOYSA-N
• XLogP: 31.34
• TPSA: 110.20 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.09
LogP ≤ 5	31.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene?

The IUPAC name of 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene (CID 174027378) is 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene.

What is the SMILES notation for 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene?

The canonical SMILES for 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene is CSc1ccc2c(c1)c1cc(SC)cc3c1n2-c1cc(-c2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c2)c(C)c2c1B3n1c3ccc(-c4c(C)cc(-c5ccc(-c6cc7c8c(c6C)-c6cc9c%10ccccc%10oc9c9c%10ccccc%10n(c69)B8c6cc(SC)cc8c9cc(SC)ccc9n-7c68)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4C)cc3c3cc(-c4c(C)cccc4C)cc-2c31.

What is the InChIKey of 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene?

The InChIKey is JDFKWXDXABSBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C130H88B2N10OS4/c1-69-29-27-30-70(2)113(69)84-58-97-94-57-81(46-50-109(94)141-120(97)102(59-84)115-73(5)92(67-110-118(115)131(141)104-64-87(146-9)62-98-95-60-85(144-7)47-51-106(95)139(110)121(98)104)79-39-28-40-82(55-79)129-135-125(75-31-15-11-16-32-75)133-126(136-129)76-33-17-12-18-34-76)114-71(3)53-83(54-72(114)4)89-49-45-80(56-101(89)130-137-127(77-35-19-13-20-36-77)134-128(138-130)78-37-21-14-22-38-78)93-68-111-119-116(74(93)6)103-66-100-90-41-24-26-44-112(90)143-124(100)117-91-42-23-25-43-108(91)142(123(103)117)132(119)105-65-88(147-10)63-99-96-61-86(145-8)48-52-107(96)140(111)122(99)105/h11-68H,1-10H3.

What are the key properties of 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene?

17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene has a molecular weight of 1956.09 g/mol, XLogP of 31.34, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-[4-[11-(2,6-dimethylphenyl)-16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-methyl-23,28-bis(methylsulfanyl)-2,19-diaza-1-boranonacyclo[16.12.1.12,9.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-3(8),4,6,9(33),10,12,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-6-yl]-3,5-dimethylphenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-18-methyl-5,10-bis(methylsulfanyl)-29-oxa-1,14-diaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.022,30.023,28.031,38.032,37.014,40.019,39]tetraconta-3,5,7(40),8(13),9,11,15(39),16,18,20(38),21,23,25,27,30,32,34,36-octadecaene is sourced from PubChem (CID 174027378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).