30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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

C102H77B3N4O2 — CID 176830430

About 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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-2,6-diphenylphenyl)-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 176830430) has the molecular formula C102H77B3N4O2 and a molecular weight of 1445.33 g/mol. Its IUPAC name is 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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-2,6-diphenylphenyl)-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: 176830430
• Molecular Formula: C102H77B3N4O2
• Molecular Weight: 1445.33 g/mol
• Exact Mass: 1444.77
• IUPAC Name: 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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-c1ccccc1)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-c1ccccc1
• InChI: InChI=1S/C102H77B3N4O2/c1-100(2,3)64-52-71(60-32-14-10-15-33-60)94(72(53-64)61-34-16-11-17-35-61)108-81-56-66(102(7,8)9)57-82-89(81)105(92-85(108)58-83-90-98(92)110-87-50-28-24-44-75(87)103(90)77-46-30-42-69-67-40-22-26-48-79(67)106(83)96(69)77)93-86(109(82)95-73(62-36-18-12-19-37-62)54-65(101(4,5)6)55-74(95)63-38-20-13-21-39-63)59-84-91-99(93)111-88-51-29-25-45-76(88)104(91)78-47-31-43-70-68-41-23-27-49-80(68)107(84)97(70)78/h10-59H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D
• InChIKey: QFUVJOYZPKEVTJ-DKCLAHPHSA-N
• XLogP: 20.39
• TPSA: 34.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1445.33
LogP ≤ 5	20.39
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)-6,7,8,9,13,14,15,18,19,20,21,39,40,41,42,45,46,47,51,52,53,54-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-2,6-diphenylphenyl)-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 176830430) is 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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-2,6-diphenylphenyl)-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-2,6-diphenylphenyl)-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-c1ccccc1)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-c1ccccc1.

What is the InChIKey of 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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 QFUVJOYZPKEVTJ-DKCLAHPHSA-N. The full InChI is InChI=1S/C102H77B3N4O2/c1-100(2,3)64-52-71(60-32-14-10-15-33-60)94(72(53-64)61-34-16-11-17-35-61)108-81-56-66(102(7,8)9)57-82-89(81)105(92-85(108)58-83-90-98(92)110-87-50-28-24-44-75(87)103(90)77-46-30-42-69-67-40-22-26-48-79(67)106(83)96(69)77)93-86(109(82)95-73(62-36-18-12-19-37-62)54-65(101(4,5)6)55-74(95)63-38-20-13-21-39-63)59-84-91-99(93)111-88-51-29-25-45-76(88)104(91)78-47-31-43-70-68-41-23-27-49-80(68)107(84)97(70)78/h10-59H,1-9H3/i22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D.

What are the key properties of 30-tert-butyl-27,33-bis(4-tert-butyl-2,6-diphenylphenyl)-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-2,6-diphenylphenyl)-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 1445.33 g/mol, XLogP of 20.39, 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-2,6-diphenylphenyl)-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 176830430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).