6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene

C95H56B3N5O2 — CID 176830416

About 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene

6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene (PubChem CID 176830416) has the molecular formula C95H56B3N5O2 and a molecular weight of 1354.10 g/mol. Its IUPAC name is 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene.

Molecular Properties

• Compound Name: 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene
• PubChem CID: 176830416
• Molecular Formula: C95H56B3N5O2
• Molecular Weight: 1354.10 g/mol
• Exact Mass: 1353.61
• IUPAC Name: 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c3c(cc4c1B2c1c([2H])c([2H])c([2H])c2c5c([2H])c([2H])c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(-c2ccccn2)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c([2H])c([2H])c1B4c1c([2H])c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C95H56B3N5O2/c1-5-27-57(28-6-1)62-37-23-38-63(58-29-7-2-8-30-58)90(62)102-77-53-61(74-47-21-22-52-99-74)54-78-85(77)98(88-81(102)55-79-86-94(88)104-83-50-19-15-43-70(83)96(86)72-45-25-41-68-66-35-13-17-48-75(66)100(79)92(68)72)89-82(103(78)91-64(59-31-9-3-10-32-59)39-24-40-65(91)60-33-11-4-12-34-60)56-80-87-95(89)105-84-51-20-16-44-71(84)97(87)73-46-26-42-69-67-36-14-18-49-76(67)101(80)93(69)73/h1-56H/i13D,14D,15D,16D,17D,18D,19D,20D,25D,26D,35D,36D,41D,42D,43D,44D,45D,46D,48D,49D,50D,51D
• InChIKey: HKWODQLKPBBGIH-MJLNFTQHSA-N
• XLogP: 17.56
• TPSA: 47.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1354.10
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene?

The IUPAC name of 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene (CID 176830416) is 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene.

What is the SMILES notation for 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene?

The canonical SMILES for 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene is [2H]c1c([2H])c([2H])c2c(c1[2H])Oc1c3c(cc4c1B2c1c([2H])c([2H])c([2H])c2c5c([2H])c([2H])c([2H])c([2H])c5n-4c12)N(c1c(-c2ccccc2)cccc1-c1ccccc1)c1cc(-c2ccccn2)cc2c1B3c1c(cc3c4c1Oc1c([2H])c([2H])c([2H])c([2H])c1B4c1c([2H])c([2H])c([2H])c4c5c([2H])c([2H])c([2H])c([2H])c5n-3c14)N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene?

The InChIKey is HKWODQLKPBBGIH-MJLNFTQHSA-N. The full InChI is InChI=1S/C95H56B3N5O2/c1-5-27-57(28-6-1)62-37-23-38-63(58-29-7-2-8-30-58)90(62)102-77-53-61(74-47-21-22-52-99-74)54-78-85(77)98(88-81(102)55-79-86-94(88)104-83-50-19-15-43-70(83)96(86)72-45-25-41-68-66-35-13-17-48-75(66)100(79)92(68)72)89-82(103(78)91-64(59-31-9-3-10-32-59)39-24-40-65(91)60-33-11-4-12-34-60)56-80-87-95(89)105-84-51-20-16-44-71(84)97(87)73-46-26-42-69-67-36-14-18-49-76(67)101(80)93(69)73/h1-56H/i13D,14D,15D,16D,17D,18D,19D,20D,25D,26D,35D,36D,41D,42D,43D,44D,45D,46D,48D,49D,50D,51D.

What are the key properties of 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene?

6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene has a molecular weight of 1354.10 g/mol, XLogP of 17.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-27,33-bis(2,6-diphenylphenyl)-30-pyridin-2-yl-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(62),13,15,17,19,21,24,28,30,32(59),34(58),35,38,40,42,44,46,48(61),50,52,54,57(60)-heptacosaene is sourced from PubChem (CID 176830416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).