20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene

C70H48B2N4 — CID 174138721

About 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene

20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene (PubChem CID 174138721) has the molecular formula C70H48B2N4 and a molecular weight of 966.81 g/mol. Its IUPAC name is 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene.

Molecular Properties

• Compound Name: 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene
• PubChem CID: 174138721
• Molecular Formula: C70H48B2N4
• Molecular Weight: 966.81 g/mol
• Exact Mass: 966.41
• IUPAC Name: 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)c2c4c5c(c6c2n3B2c3ccccc3N(c3ccccc3)c3cccc-6c32)c2cc(-c3ccccc3C)ccc2n5B2c3ccccc3N(c3ccccc3)c3cccc-4c32)c(C)c1
• InChI: InChI=1S/C70H48B2N4/c1-41-37-43(3)62(44(4)38-41)46-34-36-57-53(40-46)66-64-51-26-18-32-61-68(51)71(54-27-13-15-29-58(54)73(61)47-20-7-5-8-21-47)75-56-35-33-45(49-24-12-11-19-42(49)2)39-52(56)65(69(64)75)63-50-25-17-31-60-67(50)72(76(57)70(63)66)55-28-14-16-30-59(55)74(60)48-22-9-6-10-23-48/h5-40H,1-4H3
• InChIKey: CQHJMSQAEHYURV-UHFFFAOYSA-N
• XLogP: 15.31
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.81
LogP ≤ 5	15.31
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 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene?

The IUPAC name of 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene (CID 174138721) is 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene.

What is the SMILES notation for 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene?

The canonical SMILES for 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene is Cc1cc(C)c(-c2ccc3c(c2)c2c4c5c(c6c2n3B2c3ccccc3N(c3ccccc3)c3cccc-6c32)c2cc(-c3ccccc3C)ccc2n5B2c3ccccc3N(c3ccccc3)c3cccc-4c32)c(C)c1.

What is the InChIKey of 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene?

The InChIKey is CQHJMSQAEHYURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48B2N4/c1-41-37-43(3)62(44(4)38-41)46-34-36-57-53(40-46)66-64-51-26-18-32-61-68(51)71(54-27-13-15-29-58(54)73(61)47-20-7-5-8-21-47)75-56-35-33-45(49-24-12-11-19-42(49)2)39-52(56)65(69(64)75)63-50-25-17-31-60-67(50)72(76(57)70(63)66)55-28-14-16-30-59(55)74(60)48-22-9-6-10-23-48/h5-40H,1-4H3.

What are the key properties of 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene?

20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene has a molecular weight of 966.81 g/mol, XLogP of 15.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(2-methylphenyl)-8,30-diphenyl-42-(2,4,6-trimethylphenyl)-8,16,30,38-tetraza-15,37-diboratridecacyclo[22.20.1.12,16.13,7.125,29.09,14.017,22.031,36.038,45.039,44.015,48.023,47.037,46]octatetraconta-1(45),2(47),3(48),4,6,9,11,13,17(22),18,20,23,25(46),26,28,31,33,35,39(44),40,42-henicosaene is sourced from PubChem (CID 174138721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).