18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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

C66H54B2N2O2 — CID 176854527

About 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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 176854527) has the molecular formula C66H54B2N2O2 and a molecular weight of 928.79 g/mol. Its IUPAC name is 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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: 176854527
• Molecular Formula: C66H54B2N2O2
• Molecular Weight: 928.79 g/mol
• Exact Mass: 928.44
• IUPAC Name: 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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: CC(C)c1ccc2c(c1)c1cc(C(C)C)cc3c1n2-c1c2c4c(c5c1B3c1cc(-c3ccccc3)ccc1O5)-n1c3ccc(C(C)C)cc3c3cc(C(C)C)cc(c31)B4c1cc(-c3ccccc3)ccc1O2
• InChI: InChI=1S/C66H54B2N2O2/c1-35(2)41-19-23-55-47(27-41)49-29-45(37(5)6)33-53-61(49)69(55)63-59-66(72-57-25-21-43(31-51(57)67(53)59)39-15-11-9-12-16-39)64-60-65(63)71-58-26-22-44(40-17-13-10-14-18-40)32-52(58)68(60)54-34-46(38(7)8)30-50-48-28-42(36(3)4)20-24-56(48)70(64)62(50)54/h9-38H,1-8H3
• InChIKey: NERNANRSRMEADG-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.79
LogP ≤ 5	13.58
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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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 176854527) is 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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 CC(C)c1ccc2c(c1)c1cc(C(C)C)cc3c1n2-c1c2c4c(c5c1B3c1cc(-c3ccccc3)ccc1O5)-n1c3ccc(C(C)C)cc3c3cc(C(C)C)cc(c31)B4c1cc(-c3ccccc3)ccc1O2.

What is the InChIKey of 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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 NERNANRSRMEADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54B2N2O2/c1-35(2)41-19-23-55-47(27-41)49-29-45(37(5)6)33-53-61(49)69(55)63-59-66(72-57-25-21-43(31-51(57)67(53)59)39-15-11-9-12-16-39)64-60-65(63)71-58-26-22-44(40-17-13-10-14-18-40)32-52(58)68(60)54-34-46(38(7)8)30-50-48-28-42(36(3)4)20-24-56(48)70(64)62(50)54/h9-38H,1-8H3.

What are the key properties of 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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-diphenyl-7,12,29,34-tetra(propan-2-yl)-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 928.79 g/mol, XLogP of 13.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,40-diphenyl-7,12,29,34-tetra(propan-2-yl)-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 176854527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).