30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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

C110H93B3N4O2 — CID 176830523

About 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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

30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 176830523) has the molecular formula C110H93B3N4O2 and a molecular weight of 1557.55 g/mol. Its IUPAC name is 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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: 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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: 176830523
• Molecular Formula: C110H93B3N4O2
• Molecular Weight: 1557.55 g/mol
• Exact Mass: 1556.90
• IUPAC Name: 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)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)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C110H93B3N4O2/c1-106(2,3)68-40-30-38-66(54-68)79-58-70(108(7,8)9)56-77(64-34-18-16-19-35-64)100(79)116-87-60-72(110(13,14)15)61-88-95(87)113(98-91(116)62-89-96-104(98)118-93-52-28-24-46-81(93)111(96)83-48-32-44-75-73-42-22-26-50-85(73)114(89)102(75)83)99-92(117(88)101-78(65-36-20-17-21-37-65)57-71(109(10,11)12)59-80(101)67-39-31-41-69(55-67)107(4,5)6)63-90-97-105(99)119-94-53-29-25-47-82(94)112(97)84-49-33-45-76-74-43-23-27-51-86(74)115(90)103(76)84/h16-63H,1-15H3/i22D,23D,24D,25D,26D,27D,28D,29D,32D,33D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D
• InChIKey: SDVXOLCXHMUMPT-ZXACSKDYSA-N
• XLogP: 22.99
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1557.55
LogP ≤ 5	22.99
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-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 176830523) is 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1)c1cc(C(C)(C)C)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)cc(C(C)(C)C)cc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 SDVXOLCXHMUMPT-ZXACSKDYSA-N. The full InChI is InChI=1S/C110H93B3N4O2/c1-106(2,3)68-40-30-38-66(54-68)79-58-70(108(7,8)9)56-77(64-34-18-16-19-35-64)100(79)116-87-60-72(110(13,14)15)61-88-95(87)113(98-91(116)62-89-96-104(98)118-93-52-28-24-46-81(93)111(96)83-48-32-44-75-73-42-22-26-50-85(73)114(89)102(75)83)99-92(117(88)101-78(65-36-20-17-21-37-65)57-71(109(10,11)12)59-80(101)67-39-31-41-69(55-67)107(4,5)6)63-90-97-105(99)119-94-53-29-25-47-82(94)112(97)84-49-33-45-76-74-43-23-27-51-86(74)115(90)103(76)84/h16-63H,1-15H3/i22D,23D,24D,25D,26D,27D,28D,29D,32D,33D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D.

What are the key properties of 30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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?

30-tert-butyl-27,33-bis[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 1557.55 g/mol, XLogP of 22.99, 6 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-(3-tert-butylphenyl)-6-phenylphenyl]-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-docosadeuterio-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 176830523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).