46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene

C55H39BN2O2 — CID 174122502

About 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene

46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene (PubChem CID 174122502) has the molecular formula C55H39BN2O2 and a molecular weight of 770.74 g/mol. Its IUPAC name is 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene.

Molecular Properties

• Compound Name: 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene
• PubChem CID: 174122502
• Molecular Formula: C55H39BN2O2
• Molecular Weight: 770.74 g/mol
• Exact Mass: 770.31
• IUPAC Name: 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4c(cc32)oc2ccccc24)oc2ccccc27)C(C)(C)c2ccccc2-5)cc1
• InChI: InChI=1S/C55H39BN2O2/c1-54(2,3)30-18-20-31(21-19-30)58-46-29-51-40(33-13-7-10-16-48(33)60-51)24-38(46)35-22-23-36-39-27-50-41(34-14-8-11-17-49(34)59-50)26-45(39)57-47-28-43-37(25-44(47)56(58)52(35)53(36)57)32-12-6-9-15-42(32)55(43,4)5/h6-29H,1-5H3
• InChIKey: WEZHJGIQXVHPQL-UHFFFAOYSA-N
• XLogP: 13.42
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.74
LogP ≤ 5	13.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene?

The IUPAC name of 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene (CID 174122502) is 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene.

What is the SMILES notation for 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene?

The canonical SMILES for 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4c(cc32)oc2ccccc24)oc2ccccc27)C(C)(C)c2ccccc2-5)cc1.

What is the InChIKey of 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene?

The InChIKey is WEZHJGIQXVHPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H39BN2O2/c1-54(2,3)30-18-20-31(21-19-30)58-46-29-51-40(33-13-7-10-16-48(33)60-51)24-38(46)35-22-23-36-39-27-50-41(34-14-8-11-17-49(34)59-50)26-45(39)57-47-28-43-37(25-44(47)56(58)52(35)53(36)57)32-12-6-9-15-42(32)55(43,4)5/h6-29H,1-5H3.

What are the key properties of 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene?

46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene has a molecular weight of 770.74 g/mol, XLogP of 13.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 46-(4-tert-butylphenyl)-11,11-dimethyl-25,42-dioxa-15,46-diaza-1-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,48.016,28.018,26.019,24.032,47.033,45.035,43.036,41]octatetraconta-2,4(12),5,7,9,13,16(28),17,19,21,23,26,29(48),30,32(47),33(45),34,36,38,40,43-henicosaene is sourced from PubChem (CID 174122502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).