24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene

C92H71BN2O — CID 176876149

About 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene

24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene (PubChem CID 176876149) has the molecular formula C92H71BN2O and a molecular weight of 1231.40 g/mol. Its IUPAC name is 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene.

Molecular Properties

• Compound Name: 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene
• PubChem CID: 176876149
• Molecular Formula: C92H71BN2O
• Molecular Weight: 1231.40 g/mol
• Exact Mass: 1230.57
• IUPAC Name: 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene
• SMILES: CC(C)(C)c1ccc(-c2cc(N3c4cc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc5c4B(c4oc6ccc(C(C)(C)C)cc6c43)c3cc4c6ccccc6c6ccccc6c4c4c6c7c8ccccc8c8ccccc8c7ccc6n-5c34)ccc2C(C)(C)C)cc1
• InChI: InChI=1S/C92H71BN2O/c1-90(2,3)58-41-39-56(40-42-58)72-52-60(44-46-75(72)92(7,8)9)94-78-49-57(81-61(54-25-12-10-13-26-54)37-24-38-62(81)55-27-14-11-15-28-55)50-79-86(78)93(89-87(94)74-51-59(91(4,5)6)43-48-80(74)96-89)76-53-73-68-34-19-17-30-64(68)66-32-21-23-36-70(66)83(73)85-84-77(95(79)88(76)85)47-45-71-67-33-18-16-29-63(67)65-31-20-22-35-69(65)82(71)84/h10-53H,1-9H3
• InChIKey: ZMVGQJIBJRSPKK-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.40
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene?

The IUPAC name of 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene (CID 176876149) is 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene.

What is the SMILES notation for 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene?

The canonical SMILES for 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene is CC(C)(C)c1ccc(-c2cc(N3c4cc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc5c4B(c4oc6ccc(C(C)(C)C)cc6c43)c3cc4c6ccccc6c6ccccc6c4c4c6c7c8ccccc8c8ccccc8c7ccc6n-5c34)ccc2C(C)(C)C)cc1.

What is the InChIKey of 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene?

The InChIKey is ZMVGQJIBJRSPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H71BN2O/c1-90(2,3)58-41-39-56(40-42-58)72-52-60(44-46-75(72)92(7,8)9)94-78-49-57(81-61(54-25-12-10-13-26-54)37-24-38-62(81)55-27-14-11-15-28-55)50-79-86(78)93(89-87(94)74-51-59(91(4,5)6)43-48-80(74)96-89)76-53-73-68-34-19-17-30-64(68)66-32-21-23-36-70(66)83(73)85-84-77(95(79)88(76)85)47-45-71-67-33-18-16-29-63(67)65-31-20-22-35-69(65)82(71)84/h10-53H,1-9H3.

What are the key properties of 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene?

24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene has a molecular weight of 1231.40 g/mol, XLogP of 23.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-28-[4-tert-butyl-3-(4-tert-butylphenyl)phenyl]-31-(2,6-diphenylphenyl)-20-oxa-28,34-diaza-18-boratetradecacyclo[32.18.1.118,29.02,15.03,8.09,14.017,53.019,27.021,26.035,52.038,51.039,44.045,50.033,54]tetrapentaconta-1(53),2(15),3,5,7,9,11,13,16,19(27),21(26),22,24,29,31,33(54),35(52),36,38(51),39,41,43,45,47,49-pentacosaene is sourced from PubChem (CID 176876149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).