29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene

C57H41BN2O2S — CID 174129539

About 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene

29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene (PubChem CID 174129539) has the molecular formula C57H41BN2O2S and a molecular weight of 828.85 g/mol. Its IUPAC name is 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene.

Molecular Properties

• Compound Name: 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene
• PubChem CID: 174129539
• Molecular Formula: C57H41BN2O2S
• Molecular Weight: 828.85 g/mol
• Exact Mass: 828.30
• IUPAC Name: 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(c5-c5cccc6c7sc8ccccc8c7n3c56)C(C)(C)c3ccccc3-2)Oc2ccccc2O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H41BN2O2S/c1-56(2,3)33-26-27-42(38(28-33)32-16-7-6-8-17-32)59-43-31-48-47(61-45-23-12-13-24-46(45)62-48)30-41(43)58-52-44(59)29-39-34-18-9-11-22-40(34)57(4,5)51(39)50(52)36-20-15-21-37-53(36)60(58)54-35-19-10-14-25-49(35)63-55(37)54/h6-31H,1-5H3
• InChIKey: UVABXIUDHQSFAZ-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 26.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.85
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

The IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene (CID 174129539) is 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene.

What is the SMILES notation for 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

The canonical SMILES for 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2c(c5-c5cccc6c7sc8ccccc8c7n3c56)C(C)(C)c3ccccc3-2)Oc2ccccc2O4)c(-c2ccccc2)c1.

What is the InChIKey of 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

The InChIKey is UVABXIUDHQSFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41BN2O2S/c1-56(2,3)33-26-27-42(38(28-33)32-16-7-6-8-17-32)59-43-31-48-47(61-45-23-12-13-24-46(45)62-48)30-41(43)58-52-44(59)29-39-34-18-9-11-22-40(34)57(4,5)51(39)50(52)36-20-15-21-37-53(36)60(58)54-35-19-10-14-25-49(35)63-55(37)54/h6-31H,1-5H3.

What are the key properties of 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene?

29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene has a molecular weight of 828.85 g/mol, XLogP of 14.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-tert-butyl-2-phenylphenyl)-19,19-dimethyl-33,40-dioxa-10-thia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaene is sourced from PubChem (CID 174129539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).