12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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

C102H79BN4Se — CID 177107497

About 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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 177107497) has the molecular formula C102H79BN4Se and a molecular weight of 1466.65 g/mol. Its IUPAC name is 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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: 177107497
• Molecular Formula: C102H79BN4Se
• Molecular Weight: 1466.65 g/mol
• Exact Mass: 1466.66
• IUPAC Name: 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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])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([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(c2)-c2ccc3[se]c4ccc(cc4c3c2)-c2cccc(c2)-c2cc(C(C)(C)C)cc(-c3ccccc3)c21
• InChI: InChI=1S/C102H79BN4Se/c1-100(2,3)70-54-79(62-26-12-10-13-27-62)98-81(56-70)68-32-24-30-64(50-68)66-42-48-95-83(52-66)84-53-67(43-49-96(84)108-95)65-31-25-33-69(51-65)82-57-71(101(4,5)6)55-80(63-28-14-11-15-29-63)99(82)107-92-61-74(105-89-40-22-18-36-77(89)78-37-19-23-41-90(78)105)45-47-86(92)103-85-46-44-73(104-87-38-20-16-34-75(87)76-35-17-21-39-88(76)104)60-91(85)106(98)93-58-72(102(7,8)9)59-94(107)97(93)103/h10-61H,1-9H3/i16D,17D,18D,19D,20D,21D,22D,23D,34D,35D,36D,37D,38D,39D,40D,41D
• InChIKey: VGKNXTSPYCSDPJ-WULFQBMVSA-N
• XLogP: 25.53
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1466.65
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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 177107497) is 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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])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([2H])c([2H])c([2H])c53)cc2N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2cccc(c2)-c2ccc3[se]c4ccc(cc4c3c2)-c2cccc(c2)-c2cc(C(C)(C)C)cc(-c3ccccc3)c21.

What is the InChIKey of 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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 VGKNXTSPYCSDPJ-WULFQBMVSA-N. The full InChI is InChI=1S/C102H79BN4Se/c1-100(2,3)70-54-79(62-26-12-10-13-27-62)98-81(56-70)68-32-24-30-64(50-68)66-42-48-95-83(52-66)84-53-67(43-49-96(84)108-95)65-31-25-33-69(51-65)82-57-71(101(4,5)6)55-80(63-28-14-11-15-29-63)99(82)107-92-61-74(105-89-40-22-18-36-77(89)78-37-19-23-41-90(78)105)45-47-86(92)103-85-46-44-73(104-87-38-20-16-34-75(87)76-35-17-21-39-88(76)104)60-91(85)106(98)93-58-72(102(7,8)9)59-94(107)97(93)103/h10-61H,1-9H3/i16D,17D,18D,19D,20D,21D,22D,23D,34D,35D,36D,37D,38D,39D,40D,41D.

What are the key properties of 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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 1466.65 g/mol, XLogP of 25.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,37,44-tritert-butyl-5,51-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-10,39-diphenyl-56-selena-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 177107497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).