12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene

C114H89BN4O — CID 177107472

About 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene

12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene (PubChem CID 177107472) has the molecular formula C114H89BN4O and a molecular weight of 1565.95 g/mol. Its IUPAC name is 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene.

Molecular Properties

• Compound Name: 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene
• PubChem CID: 177107472
• Molecular Formula: C114H89BN4O
• Molecular Weight: 1565.95 g/mol
• Exact Mass: 1564.86
• IUPAC Name: 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene
• SMILES: [2H]C(=C)/C([2H])=C([2H])\C([2H])=C(/[2H])c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N1c3cc(C(C)(C)C)cc4c3B2c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(c2)-c2ccc3oc4ccc(cc4c3c2)-c2cccc(c2)-c2cc(C(C)(C)C)cc(-c3ccccc3)c21
• InChI: InChI=1S/C114H89BN4O/c1-11-12-13-17-30-71-45-53-101-93(57-71)87-41-24-26-43-99(87)116(101)85-49-51-97-103(69-85)118-105-67-84(114(8,9)10)68-106-109(105)115(97)98-52-50-86(117-100-44-27-25-42-88(100)94-60-77(46-54-102(94)117)72-31-18-14-19-32-72)70-104(98)119(106)111-90(74-35-22-16-23-36-74)64-83(113(5,6)7)66-92(111)81-40-29-38-76(59-81)79-48-56-108-96(62-79)95-61-78(47-55-107(95)120-108)75-37-28-39-80(58-75)91-65-82(112(2,3)4)63-89(110(91)118)73-33-20-15-21-34-73/h11-70H,1H2,2-10H3/b13-12-,30-17+/i11D,12D,13D,14D,17D,18D,19D,24D,25D,26D,27D,30D,31D,32D,41D,42D,43D,44D,45D,46D,53D,54D,57D,60D
• InChIKey: CWTCSFIJIPWRKO-OEDPQYPJSA-N
• XLogP: 29.49
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1565.95
LogP ≤ 5	29.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene?

The IUPAC name of 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene (CID 177107472) is 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene.

What is the SMILES notation for 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene?

The canonical SMILES for 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene is [2H]C(=C)/C([2H])=C([2H])\C([2H])=C(/[2H])c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N1c3cc(C(C)(C)C)cc4c3B2c2ccc(-n3c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(c2)-c2ccc3oc4ccc(cc4c3c2)-c2cccc(c2)-c2cc(C(C)(C)C)cc(-c3ccccc3)c21.

What is the InChIKey of 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene?

The InChIKey is CWTCSFIJIPWRKO-OEDPQYPJSA-N. The full InChI is InChI=1S/C114H89BN4O/c1-11-12-13-17-30-71-45-53-101-93(57-71)87-41-24-26-43-99(87)116(101)85-49-51-97-103(69-85)118-105-67-84(114(8,9)10)68-106-109(105)115(97)98-52-50-86(117-100-44-27-25-42-88(100)94-60-77(46-54-102(94)117)72-31-18-14-19-32-72)70-104(98)119(106)111-90(74-35-22-16-23-36-74)64-83(113(5,6)7)66-92(111)81-40-29-38-76(59-81)79-48-56-108-96(62-79)95-61-78(47-55-107(95)120-108)75-37-28-39-80(58-75)91-65-82(112(2,3)4)63-89(110(91)118)73-33-20-15-21-34-73/h11-70H,1H2,2-10H3/b13-12-,30-17+/i11D,12D,13D,14D,17D,18D,19D,24D,25D,26D,27D,30D,31D,32D,41D,42D,43D,44D,45D,46D,53D,54D,57D,60D.

What are the key properties of 12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene?

12,37,44-tritert-butyl-5-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene has a molecular weight of 1565.95 g/mol, XLogP of 29.49, 8 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-[1,2,3,4,5,7,8-heptadeuterio-6-[(1E,3Z)-1,2,3,4,5-pentadeuteriohexa-1,3,5-trienyl]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-oxa-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),31,33,35,37,39,42,44,46,48(53),49,51-heptacosaene is sourced from PubChem (CID 177107472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).