12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene

C124H116BN5 — CID 177107540

About 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene

12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene (PubChem CID 177107540) has the molecular formula C124H116BN5 and a molecular weight of 1687.14 g/mol. Its IUPAC name is 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene.

Molecular Properties

• Compound Name: 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene
• PubChem CID: 177107540
• Molecular Formula: C124H116BN5
• Molecular Weight: 1687.14 g/mol
• Exact Mass: 1685.93
• IUPAC Name: 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c2c(c1)-c1cccc(c1)-c1ccc3c(c1)c1cc(ccc1n3-c1ccccc1)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c3ccccc3)c1N1c3cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc3B3c4ccc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc4N2c2cc(C(C)(C)C)cc1c23
• InChI: InChI=1S/C124H116BN5/c1-118(2,3)83-45-51-93-94-52-46-84(119(4,5)6)68-108(94)127(107(93)67-83)91-49-55-103-111(73-91)129-113-71-89(124(19,20)21)72-114-115(113)125(103)104-56-50-92(128-109-69-85(120(7,8)9)47-53-95(109)96-54-48-86(70-110(96)128)121(10,11)12)74-112(104)130(114)117-98(76-35-27-23-28-36-76)64-88(123(16,17)18)66-100(117)82-40-32-38-78(60-82)80-44-58-106-102(62-80)101-61-79(43-57-105(101)126(106)90-41-29-24-30-42-90)77-37-31-39-81(59-77)99-65-87(122(13,14)15)63-97(116(99)129)75-33-25-22-26-34-75/h22-74H,1-21H3
• InChIKey: SCXMGUJAIXIJBB-UHFFFAOYSA-N
• XLogP: 32.46
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1687.14
LogP ≤ 5	32.46
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-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene?

The IUPAC name of 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene (CID 177107540) is 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene.

What is the SMILES notation for 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene?

The canonical SMILES for 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene is CC(C)(C)c1cc(-c2ccccc2)c2c(c1)-c1cccc(c1)-c1ccc3c(c1)c1cc(ccc1n3-c1ccccc1)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c3ccccc3)c1N1c3cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc3B3c4ccc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc4N2c2cc(C(C)(C)C)cc1c23.

What is the InChIKey of 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene?

The InChIKey is SCXMGUJAIXIJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H116BN5/c1-118(2,3)83-45-51-93-94-52-46-84(119(4,5)6)68-108(94)127(107(93)67-83)91-49-55-103-111(73-91)129-113-71-89(124(19,20)21)72-114-115(113)125(103)104-56-50-92(128-109-69-85(120(7,8)9)47-53-95(109)96-54-48-86(70-110(96)128)121(10,11)12)74-112(104)130(114)117-98(76-35-27-23-28-36-76)64-88(123(16,17)18)66-100(117)82-40-32-38-78(60-82)80-44-58-106-102(62-80)101-61-79(43-57-105(101)126(106)90-41-29-24-30-42-90)77-37-31-39-81(59-77)99-65-87(122(13,14)15)63-97(116(99)129)75-33-25-22-26-34-75/h22-74H,1-21H3.

What are the key properties of 12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene?

12,37,44-tritert-butyl-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene has a molecular weight of 1687.14 g/mol, XLogP of 32.46, 5 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-5,51-bis(2,7-ditert-butylcarbazol-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-heptacosaene is sourced from PubChem (CID 177107540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).