12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene

C114H87BN4S — CID 177107585

About 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene

12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene (PubChem CID 177107585) has the molecular formula C114H87BN4S and a molecular weight of 1580.00 g/mol. Its IUPAC name is 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene.

Molecular Properties

• Compound Name: 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene
• PubChem CID: 177107585
• Molecular Formula: C114H87BN4S
• Molecular Weight: 1580.00 g/mol
• Exact Mass: 1578.83
• IUPAC Name: 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene
• 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([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c64)cc3N5c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(c3)-c3ccc4sc5ccc(cc5c4c3)-c3cccc(c3)-c3cc(C(C)(C)C)cc(-c4ccccc4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C114H87BN4S/c1-112(2,3)82-62-90(72-32-18-12-19-33-72)110-92(64-82)80-38-26-36-74(56-80)77-46-54-107-95(59-77)96-60-78(47-55-108(96)120-107)75-37-27-39-81(57-75)93-65-83(113(4,5)6)63-91(73-34-20-13-21-35-73)111(93)119-104-69-86(117-99-42-24-22-40-87(99)89-50-44-79(61-102(89)117)71-30-16-11-17-31-71)49-52-98(104)115-97-51-48-85(68-103(97)118(110)105-66-84(114(7,8)9)67-106(119)109(105)115)116-100-43-25-23-41-88(100)94-58-76(45-53-101(94)116)70-28-14-10-15-29-70/h10-69H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,24D,25D,28D,29D,30D,31D,40D,41D,42D,43D,44D,45D,50D,53D,58D,61D
• InChIKey: WZRBWCZIDGRLDP-GXLVBDTLSA-N
• XLogP: 29.87
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1580.00
LogP ≤ 5	29.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene?

The IUPAC name of 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene (CID 177107585) is 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene.

What is the SMILES notation for 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene?

The canonical SMILES for 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene 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([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c([2H])c64)cc3N5c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(c3)-c3ccc4sc5ccc(cc5c4c3)-c3cccc(c3)-c3cc(C(C)(C)C)cc(-c4ccccc4)c32)c([2H])c1[2H].

What is the InChIKey of 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene?

The InChIKey is WZRBWCZIDGRLDP-GXLVBDTLSA-N. The full InChI is InChI=1S/C114H87BN4S/c1-112(2,3)82-62-90(72-32-18-12-19-33-72)110-92(64-82)80-38-26-36-74(56-80)77-46-54-107-95(59-77)96-60-78(47-55-108(96)120-107)75-37-27-39-81(57-75)93-65-83(113(4,5)6)63-91(73-34-20-13-21-35-73)111(93)119-104-69-86(117-99-42-24-22-40-87(99)89-50-44-79(61-102(89)117)71-30-16-11-17-31-71)49-52-98(104)115-97-51-48-85(68-103(97)118(110)105-66-84(114(7,8)9)67-106(119)109(105)115)116-100-43-25-23-41-88(100)94-58-76(45-53-101(94)116)70-28-14-10-15-29-70/h10-69H,1-9H3/i10D,11D,14D,15D,16D,17D,22D,23D,24D,25D,28D,29D,30D,31D,40D,41D,42D,43D,44D,45D,50D,53D,58D,61D.

What are the key properties of 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene?

12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene has a molecular weight of 1580.00 g/mol, XLogP of 29.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,37,44-tritert-butyl-5-[1,2,3,4,5,6,8-heptadeuterio-7-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-51-[1,2,3,4,5,7,8-heptadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)carbazol-9-yl]-10,39-diphenyl-56-thia-8,41-diaza-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-heptacosaene is sourced from PubChem (CID 177107585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).