4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile

C170H126B3N7 — CID 174031931

About 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile

4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile (PubChem CID 174031931) has the molecular formula C170H126B3N7 and a molecular weight of 2299.36 g/mol. Its IUPAC name is 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile
• PubChem CID: 174031931
• Molecular Formula: C170H126B3N7
• Molecular Weight: 2299.36 g/mol
• Exact Mass: 2298.04
• IUPAC Name: 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile
• SMILES: CCC(C)(C)c1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)Cc6cccc(-c7c(-c8ccccc8)n8c9c(c%10ccccc%10cc79)B7c9c-8cc(-c8ccc(C#N)cc8)cc9-n8c9ccc(C(C)(C)C)cc9c9cc(C(C)(C)Cc%10cccc(-c%11c(-c%12ccccc%12)n%12c%13c(c%14ccccc%14cc%11%13)B%11c%13c-%12cc(-c%12ccccc%12)cc%13-n%12c%13ccccc%13c%13c%14ccccc%14cc%11c%13%12)c%10)cc7c98)c6)cc(c52)B4c2c4ccccc4cc4c(-c5ccccc5)c(-c5ccccc5)n-3c24)cc1
• InChI: InChI=1S/C170H126B3N7/c1-14-168(8,9)118-72-70-104(71-73-118)117-86-142-154-145(89-117)178-157(106-48-24-17-25-49-106)147(105-46-22-16-23-47-105)132-80-109-54-31-36-62-125(109)152(162(132)178)172(154)136-94-121(92-130-129-91-120(167(5,6)7)75-77-140(129)176(142)160(130)136)169(10,11)97-101-43-41-59-114(79-101)149-134-82-111-56-33-37-63-126(111)153-164(134)180(159(149)108-52-28-19-29-53-108)146-88-116(103-68-66-99(98-174)67-69-103)85-141-155(146)173(153)137-95-122(93-131-128-90-119(166(2,3)4)74-76-139(128)175(141)161(131)137)170(12,13)96-100-42-40-58-113(78-100)148-133-81-110-55-32-35-61-124(110)151-163(133)179(158(148)107-50-26-18-27-51-107)144-87-115(102-44-20-15-21-45-102)84-143-156(144)171(151)135-83-112-57-30-34-60-123(112)150-127-64-38-39-65-138(127)177(143)165(135)150/h15-95H,14,96-97H2,1-13H3
• InChIKey: DNNUVJMBQWLEBJ-UHFFFAOYSA-N
• XLogP: 37.05
• TPSA: 53.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2299.36
LogP ≤ 5	37.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

The IUPAC name of 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile (CID 174031931) is 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile.

What is the SMILES notation for 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

The canonical SMILES for 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile is CCC(C)(C)c1ccc(-c2cc3c4c(c2)-n2c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)Cc6cccc(-c7c(-c8ccccc8)n8c9c(c%10ccccc%10cc79)B7c9c-8cc(-c8ccc(C#N)cc8)cc9-n8c9ccc(C(C)(C)C)cc9c9cc(C(C)(C)Cc%10cccc(-c%11c(-c%12ccccc%12)n%12c%13c(c%14ccccc%14cc%11%13)B%11c%13c-%12cc(-c%12ccccc%12)cc%13-n%12c%13ccccc%13c%13c%14ccccc%14cc%11c%13%12)c%10)cc7c98)c6)cc(c52)B4c2c4ccccc4cc4c(-c5ccccc5)c(-c5ccccc5)n-3c24)cc1.

What is the InChIKey of 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

The InChIKey is DNNUVJMBQWLEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C170H126B3N7/c1-14-168(8,9)118-72-70-104(71-73-118)117-86-142-154-145(89-117)178-157(106-48-24-17-25-49-106)147(105-46-22-16-23-47-105)132-80-109-54-31-36-62-125(109)152(162(132)178)172(154)136-94-121(92-130-129-91-120(167(5,6)7)75-77-140(129)176(142)160(130)136)169(10,11)97-101-43-41-59-114(79-101)149-134-82-111-56-33-37-63-126(111)153-164(134)180(159(149)108-52-28-19-29-53-108)146-88-116(103-68-66-99(98-174)67-69-103)85-141-155(146)173(153)137-95-122(93-131-128-90-119(166(2,3)4)74-76-139(128)175(141)161(131)137)170(12,13)96-100-42-40-58-113(78-100)148-133-81-110-55-32-35-61-124(110)151-163(133)179(158(148)107-50-26-18-27-51-107)144-87-115(102-44-20-15-21-45-102)84-143-156(144)171(151)135-83-112-57-30-34-60-123(112)150-127-64-38-39-65-138(127)177(143)165(135)150/h15-95H,14,96-97H2,1-13H3.

What are the key properties of 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile?

4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile has a molecular weight of 2299.36 g/mol, XLogP of 37.05, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[23-tert-butyl-11-[3-[2-[23-tert-butyl-16-[4-(2-methylbutan-2-yl)phenyl]-11,12-diphenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-28-yl]-2-methylpropyl]phenyl]-28-[1-[3-(29,33-diphenyl-2,30-diaza-18-boradecacyclo[16.16.1.12,9.119,27.03,8.010,15.020,25.031,35.017,37.030,36]heptatriaconta-1(35),3,5,7,9(37),10,12,14,16,19(36),20,22,24,26,28,31,33-heptadecaen-28-yl)phenyl]-2-methylpropan-2-yl]-12-phenyl-13,19-diaza-1-boranonacyclo[16.12.1.12,10.119,26.03,8.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaen-16-yl]benzonitrile is sourced from PubChem (CID 174031931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).