18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

C72H50B2N2O2 — CID 176854593

About 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene

18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (PubChem CID 176854593) has the molecular formula C72H50B2N2O2 and a molecular weight of 996.83 g/mol. Its IUPAC name is 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

Molecular Properties

• Compound Name: 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
• PubChem CID: 176854593
• Molecular Formula: C72H50B2N2O2
• Molecular Weight: 996.83 g/mol
• Exact Mass: 996.41
• IUPAC Name: 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene
• SMILES: Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)cc4c2n3-c2c3c5c(c6c2B4c2cc(C)ccc2O6)-n2c4ccc(-c6ccc(C)cc6)cc4c4cc(-c6ccc(C)cc6)cc(c42)B5c2cc(C)ccc2O3)cc1
• InChI: InChI=1S/C72H50B2N2O2/c1-39-7-17-45(18-8-39)49-25-27-61-53(33-49)55-35-51(47-21-11-41(3)12-22-47)37-59-67(55)75(61)69-65-72(78-63-29-15-43(5)31-57(63)73(59)65)70-66-71(69)77-64-30-16-44(6)32-58(64)74(66)60-38-52(48-23-13-42(4)14-24-48)36-56-54-34-50(46-19-9-40(2)10-20-46)26-28-62(54)76(70)68(56)60/h7-38H,1-6H3
• InChIKey: MUADEVUUVBKBIA-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.83
LogP ≤ 5	14.27
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 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The IUPAC name of 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene (CID 176854593) is 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene.

What is the SMILES notation for 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The canonical SMILES for 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C)cc4)cc4c2n3-c2c3c5c(c6c2B4c2cc(C)ccc2O6)-n2c4ccc(-c6ccc(C)cc6)cc4c4cc(-c6ccc(C)cc6)cc(c42)B5c2cc(C)ccc2O3)cc1.

What is the InChIKey of 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

The InChIKey is MUADEVUUVBKBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H50B2N2O2/c1-39-7-17-45(18-8-39)49-25-27-61-53(33-49)55-35-51(47-21-11-41(3)12-22-47)37-59-67(55)75(61)69-65-72(78-63-29-15-43(5)31-57(63)73(59)65)70-66-71(69)77-64-30-16-44(6)32-58(64)74(66)60-38-52(48-23-13-42(4)14-24-48)36-56-54-34-50(46-19-9-40(2)10-20-46)26-28-62(54)76(70)68(56)60/h7-38H,1-6H3.

What are the key properties of 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene?

18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene has a molecular weight of 996.83 g/mol, XLogP of 14.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,40-dimethyl-7,12,29,34-tetrakis(4-methylphenyl)-22,44-dioxa-3,25-diaza-15,37-diboratridecacyclo[22.20.1.12,15.13,10.125,32.04,9.016,21.026,31.037,45.038,43.014,48.023,47.036,46]octatetraconta-1(45),2(47),4(9),5,7,10(48),11,13,16(21),17,19,23,26(31),27,29,32(46),33,35,38(43),39,41-henicosaene is sourced from PubChem (CID 176854593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).