4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile

C126H82BN7 — CID 177107600

About 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile

4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile (PubChem CID 177107600) has the molecular formula C126H82BN7 and a molecular weight of 1729.05 g/mol. Its IUPAC name is 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile
• PubChem CID: 177107600
• Molecular Formula: C126H82BN7
• Molecular Weight: 1729.05 g/mol
• Exact Mass: 1727.82
• IUPAC Name: 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc3c(c2)N2c4cc(C(C)(C)C)cc5c4B3c3ccc(-n4c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c([2H])c64)cc3N5c3c(-c4ccccc4)cc(-c4ccc(C#N)cc4)cc3-c3cccc(c3)-c3ccc4c(c3)c3cc(ccc3n4-c3ccccc3)-c3cccc(c3)-c3cc(-c4ccc(C#N)cc4)cc(-c4ccccc4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C126H82BN7/c1-126(2,3)97-73-121-123-122(74-97)134-120-76-100(132-114-42-22-20-40-102(114)108-66-90(52-60-116(108)132)82-27-11-5-12-28-82)56-58-112(120)127(123)111-57-55-99(131-113-41-21-19-39-101(113)107-65-89(51-59-115(107)131)81-25-9-4-10-26-81)75-119(111)133(121)124-103(85-29-13-6-14-30-85)69-95(83-47-43-79(77-128)44-48-83)71-105(124)93-35-23-33-87(63-93)91-53-61-117-109(67-91)110-68-92(54-62-118(110)130(117)98-37-17-8-18-38-98)88-34-24-36-94(64-88)106-72-96(84-49-45-80(78-129)46-50-84)70-104(125(106)134)86-31-15-7-16-32-86/h4-76H,1-3H3/i4D,5D,9D,10D,11D,12D,19D,20D,21D,22D,25D,26D,27D,28D,39D,40D,41D,42D,51D,52D,59D,60D,65D,66D
• InChIKey: SYYRVMAMZPYGJY-NKIDWXPKSA-N
• XLogP: 31.08
• TPSA: 68.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1729.05
LogP ≤ 5	31.08
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-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile?

The IUPAC name of 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile (CID 177107600) is 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile.

What is the SMILES notation for 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile?

The canonical SMILES for 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2ccc3c(c2)N2c4cc(C(C)(C)C)cc5c4B3c3ccc(-n4c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c([2H])c64)cc3N5c3c(-c4ccccc4)cc(-c4ccc(C#N)cc4)cc3-c3cccc(c3)-c3ccc4c(c3)c3cc(ccc3n4-c3ccccc3)-c3cccc(c3)-c3cc(-c4ccc(C#N)cc4)cc(-c4ccccc4)c32)c([2H])c1[2H].

What is the InChIKey of 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile?

The InChIKey is SYYRVMAMZPYGJY-NKIDWXPKSA-N. The full InChI is InChI=1S/C126H82BN7/c1-126(2,3)97-73-121-123-122(74-97)134-120-76-100(132-114-42-22-20-40-102(114)108-66-90(52-60-116(108)132)82-27-11-5-12-28-82)56-58-112(120)127(123)111-57-55-99(131-113-41-21-19-39-101(113)107-65-89(51-59-115(107)131)81-25-9-4-10-26-81)75-119(111)133(121)124-103(85-29-13-6-14-30-85)69-95(83-47-43-79(77-128)44-48-83)71-105(124)93-35-23-33-87(63-93)91-53-61-117-109(67-91)110-68-92(54-62-118(110)130(117)98-37-17-8-18-38-98)88-34-24-36-94(64-88)106-72-96(84-49-45-80(78-129)46-50-84)70-104(125(106)134)86-31-15-7-16-32-86/h4-76H,1-3H3/i4D,5D,9D,10D,11D,12D,19D,20D,21D,22D,25D,26D,27D,28D,39D,40D,41D,42D,51D,52D,59D,60D,65D,66D.

What are the key properties of 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile?

4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile has a molecular weight of 1729.05 g/mol, XLogP of 31.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[44-tert-butyl-37-(4-cyanophenyl)-5,51-bis[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39,56-triphenyl-8,41,56-triaza-1-boratridecacyclo[39.6.6.115,19.120,24.123,26.125,29.130,34.02,7.08,46.09,14.035,40.042,47.048,53]octapentaconta-2(7),3,5,9,11,13,15,17,19(58),20(57),21,23,25,27,29(55),30(54),31,33,35,37,39,42(47),43,45,48(53),49,51-heptacosaen-12-yl]benzonitrile is sourced from PubChem (CID 177107600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).