12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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

C131H122BN5 — CID 177107478

About 12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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 177107478) has the molecular formula C131H122BN5 and a molecular weight of 1780.28 g/mol. Its IUPAC name is 12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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: 177107478
• Molecular Formula: C131H122BN5
• Molecular Weight: 1780.28 g/mol
• Exact Mass: 1779.00
• IUPAC Name: 12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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: [2H]C([2H])([2H])n1c2ccc3cc2c2cc(ccc21)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c2cccc(-c4ccccc4)c2)c1N1c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc2B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(C(C)(C)C)cc1c42)c1c(-c2cccc(-c4ccccc4)c2)cc(C(C)(C)C)cc1-c1cccc-3c1
• InChI: InChI=1S/C131H122BN5/c1-125(2,3)91-47-57-114-106(67-91)107-68-92(126(4,5)6)48-58-115(107)134(114)98-51-53-110-118(77-98)136-120-75-97(131(19,20)21)76-121-122(120)132(110)111-54-52-99(135-116-59-49-93(127(7,8)9)69-108(116)109-70-94(128(10,11)12)50-60-117(109)135)78-119(111)137(121)124-101(88-42-30-38-82(62-88)80-35-27-24-28-36-80)72-96(130(16,17)18)74-103(124)90-44-32-40-84(64-90)86-46-56-113-105(66-86)104-65-85(45-55-112(104)133(113)22)83-39-31-43-89(63-83)102-73-95(129(13,14)15)71-100(123(102)136)87-41-29-37-81(61-87)79-33-25-23-26-34-79/h23-78H,1-22H3/i22D3
• InChIKey: WVKPVPFECJINMI-BZTSWMTQSA-N
• XLogP: 34.34
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1780.28
LogP ≤ 5	34.34
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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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 177107478) is 12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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 [2H]C([2H])([2H])n1c2ccc3cc2c2cc(ccc21)-c1cccc(c1)-c1cc(C(C)(C)C)cc(-c2cccc(-c4ccccc4)c2)c1N1c2cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc2B2c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4cc(C(C)(C)C)cc1c42)c1c(-c2cccc(-c4ccccc4)c2)cc(C(C)(C)C)cc1-c1cccc-3c1.

What is the InChIKey of 12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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 WVKPVPFECJINMI-BZTSWMTQSA-N. The full InChI is InChI=1S/C131H122BN5/c1-125(2,3)91-47-57-114-106(67-91)107-68-92(126(4,5)6)48-58-115(107)134(114)98-51-53-110-118(77-98)136-120-75-97(131(19,20)21)76-121-122(120)132(110)111-54-52-99(135-116-59-49-93(127(7,8)9)69-108(116)109-70-94(128(10,11)12)50-60-117(109)135)78-119(111)137(121)124-101(88-42-30-38-82(62-88)80-35-27-24-28-36-80)72-96(130(16,17)18)74-103(124)90-44-32-40-84(64-90)86-46-56-113-105(66-86)104-65-85(45-55-112(104)133(113)22)83-39-31-43-89(63-83)102-73-95(129(13,14)15)71-100(123(102)136)87-41-29-37-81(61-87)79-33-25-23-26-34-79/h23-78H,1-22H3/i22D3.

What are the key properties of 12,37,44-tritert-butyl-5,51-bis(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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 1780.28 g/mol, XLogP of 34.34, 7 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(3,6-ditert-butylcarbazol-9-yl)-10,39-bis(3-phenylphenyl)-56-(trideuteriomethyl)-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 177107478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).