17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine

C102H65B2N5 — CID 168840494

About 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine

17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine (PubChem CID 168840494) has the molecular formula C102H65B2N5 and a molecular weight of 1382.30 g/mol. Its IUPAC name is 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine.

Molecular Properties

• Compound Name: 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine
• PubChem CID: 168840494
• Molecular Formula: C102H65B2N5
• Molecular Weight: 1382.30 g/mol
• Exact Mass: 1381.54
• IUPAC Name: 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(N(c3cc4c5c(c3)-n3c6ccccc6c6cccc(c63)B5N3B5c6c(cc(N(c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c7ccccc7-c7ccccc7)cc6-n6c7ccccc7c7cccc5c76)-c5cccc-4c53)c3ccccc3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C102H65B2N5/c1-7-30-66(31-8-1)72-56-73(67-32-9-2-10-33-67)59-76(58-72)105(92-52-23-19-42-80(92)70-38-15-5-16-39-70)78-62-88-86-46-27-47-87-89-63-79(106(93-53-24-20-43-81(93)71-40-17-6-18-41-71)77-60-74(68-34-11-3-12-35-68)57-75(61-77)69-36-13-4-14-37-69)65-97-99(89)104(91-51-29-49-85-83-45-22-26-55-95(83)108(97)102(85)91)109(100(86)87)103-90-50-28-48-84-82-44-21-25-54-94(82)107(101(84)90)96(64-78)98(88)103/h1-65H
• InChIKey: KTZHMQGWSREMAR-UHFFFAOYSA-N
• XLogP: 23.83
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.30
LogP ≤ 5	23.83
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 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine?

The IUPAC name of 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine (CID 168840494) is 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine.

What is the SMILES notation for 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine?

The canonical SMILES for 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine is c1ccc(-c2cc(-c3ccccc3)cc(N(c3cc4c5c(c3)-n3c6ccccc6c6cccc(c63)B5N3B5c6c(cc(N(c7cc(-c8ccccc8)cc(-c8ccccc8)c7)c7ccccc7-c7ccccc7)cc6-n6c7ccccc7c7cccc5c76)-c5cccc-4c53)c3ccccc3-c3ccccc3)c2)cc1.

What is the InChIKey of 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine?

The InChIKey is KTZHMQGWSREMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H65B2N5/c1-7-30-66(31-8-1)72-56-73(67-32-9-2-10-33-67)59-76(58-72)105(92-52-23-19-42-80(92)70-38-15-5-16-39-70)78-62-88-86-46-27-47-87-89-63-79(106(93-53-24-20-43-81(93)71-40-17-6-18-41-71)77-60-74(68-34-11-3-12-35-68)57-75(61-77)69-36-13-4-14-37-69)65-97-99(89)104(91-51-29-49-85-83-45-22-26-55-95(83)108(97)102(85)91)109(100(86)87)103-90-50-28-48-84-82-44-21-25-54-94(82)107(101(84)90)96(64-78)98(88)103/h1-65H.

What are the key properties of 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine?

17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine has a molecular weight of 1382.30 g/mol, XLogP of 23.83, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine is sourced from PubChem (CID 168840494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).