30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene

C₁₂₆H₉₃B₃N₄O₂ — CID 176830411

About 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene

30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene (PubChem CID 176830411) has the molecular formula C₁₂₆H₉₃B₃N₄O₂ and a molecular weight of 1745.70 g/mol. Its IUPAC name is 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene.

Molecular Properties

• Compound Name: 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene
• PubChem CID: 176830411
• Molecular Formula: C₁₂₆H₉₃B₃N₄O₂
• Molecular Weight: 1745.70 g/mol
• Exact Mass: 1744.87
• IUPAC Name: 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c3c(cc4c1B2c1c([2H])c(-c2ccccc2)c([2H])c2c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c([2H])c([2H])c1B4c1c([2H])c(-c4ccccc4)c([2H])c4c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C126H93B3N4O2/c1-124(2,3)88-68-91(80-46-26-14-27-47-80)118(92(69-88)81-48-28-15-29-49-81)132-105-72-90(126(7,8)9)73-106-113(105)129(116-109(132)74-107-114-122(116)134-111-56-36-34-54-99(111)127(114)101-66-86(78-42-22-12-23-43-78)64-97-95-62-84(76-38-18-10-19-39-76)58-60-103(95)130(107)120(97)101)117-110(133(106)119-93(82-50-30-16-31-51-82)70-89(125(4,5)6)71-94(119)83-52-32-17-33-53-83)75-108-115-123(117)135-112-57-37-35-55-100(112)128(115)102-67-87(79-44-24-13-25-45-79)65-98-96-63-85(77-40-20-11-21-41-77)59-61-104(96)131(108)121(98)102/h10-75H,1-9H3/i34D,35D,36D,37D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,64D,65D,66D,67D
• InChIKey: ZSZXQNHNFPBPKV-XOPCSWLHSA-N
• XLogP: 27.06
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1745.70
LogP ≤ 5	27.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene?

The IUPAC name of 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene (CID 176830411) is 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene.

What is the SMILES notation for 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene?

The canonical SMILES for 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c3c(cc4c1B2c1c([2H])c(-c2ccccc2)c([2H])c2c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(C(C)(C)C)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c([2H])c([2H])c1B4c1c([2H])c(-c4ccccc4)c([2H])c4c5c([2H])c(-c6ccccc6)c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene?

The InChIKey is ZSZXQNHNFPBPKV-XOPCSWLHSA-N. The full InChI is InChI=1S/C126H93B3N4O2/c1-124(2,3)88-68-91(80-46-26-14-27-47-80)118(92(69-88)81-48-28-15-29-49-81)132-105-72-90(126(7,8)9)73-106-113(105)129(116-109(132)74-107-114-122(116)134-111-56-36-34-54-99(111)127(114)101-66-86(78-42-22-12-23-43-78)64-97-95-62-84(76-38-18-10-19-39-76)58-60-103(95)130(107)120(97)101)117-110(133(106)119-93(82-50-30-16-31-51-82)70-89(125(4,5)6)71-94(119)83-52-32-17-33-53-83)75-108-115-123(117)135-112-57-37-35-55-100(112)128(115)102-67-87(79-44-24-13-25-45-79)65-98-96-63-85(77-40-20-11-21-41-77)59-61-104(96)131(108)121(98)102/h10-75H,1-9H3/i34D,35D,36D,37D,54D,55D,56D,57D,58D,59D,60D,61D,62D,63D,64D,65D,66D,67D.

What are the key properties of 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene?

30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene has a molecular weight of 1745.70 g/mol, XLogP of 27.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-6,7,8,9,13,15,18,20,21,39,40,42,45,47,51,52,53,54-octadecadeuterio-14,19,41,46-tetraphenyl-4,56-dioxa-23,27,33,37-tetraza-1,11,49-triboraheptadecacyclo[30.26.1.13,11.112,16.136,49.137,44.02,26.05,10.017,22.028,59.034,58.038,43.050,55.023,62.024,63.048,61.057,60]trihexaconta-2(26),3(63),5,7,9,12,14,16(62),17(22),18,20,24,28,30,32(59),34(58),35,38(43),39,41,44(61),45,47,50,52,54,57(60)-heptacosaene is sourced from PubChem (CID 176830411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176830411 — identifiers, structure, computed properties (public domain)

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