13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine

C102H68B2N8 — CID 160798023

About 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine

13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine (PubChem CID 160798023) has the molecular formula C102H68B2N8 and a molecular weight of 1427.35 g/mol. Its IUPAC name is 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine.

Molecular Properties

• Compound Name: 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine
• PubChem CID: 160798023
• Molecular Formula: C102H68B2N8
• Molecular Weight: 1427.35 g/mol
• Exact Mass: 1426.58
• IUPAC Name: 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cccc3c5c6c7cccc8c7n(c6ccc5n-4c23)-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B8c2ccc(N(c4ccccc4)c4ccccc4)cc2N3c2ccccc2)cc1
• InChI: InChI=1S/C102H68B2N8/c1-11-33-69(34-12-1)105(70-35-13-2-14-36-70)79-57-59-85-91(63-79)109(77-49-27-9-28-50-77)93-65-81(107(73-41-19-5-20-42-73)74-43-21-6-22-44-74)67-95-99(93)103(85)87-55-31-53-83-97-89(111(95)101(83)87)61-62-90-98(97)84-54-32-56-88-102(84)112(90)96-68-82(108(75-45-23-7-24-46-75)76-47-25-8-26-48-76)66-94-100(96)104(88)86-60-58-80(64-92(86)110(94)78-51-29-10-30-52-78)106(71-37-15-3-16-38-71)72-39-17-4-18-40-72/h1-68H
• InChIKey: NHZAXEJFSFNKNU-UHFFFAOYSA-N
• XLogP: 22.99
• TPSA: 29.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1427.35
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine?

The IUPAC name of 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine (CID 160798023) is 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine.

What is the SMILES notation for 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine?

The canonical SMILES for 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine is c1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cccc3c5c6c7cccc8c7n(c6ccc5n-4c23)-c2cc(N(c3ccccc3)c3ccccc3)cc3c2B8c2ccc(N(c4ccccc4)c4ccccc4)cc2N3c2ccccc2)cc1.

What is the InChIKey of 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine?

The InChIKey is NHZAXEJFSFNKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H68B2N8/c1-11-33-69(34-12-1)105(70-35-13-2-14-36-70)79-57-59-85-91(63-79)109(77-49-27-9-28-50-77)93-65-81(107(73-41-19-5-20-42-73)74-43-21-6-22-44-74)67-95-99(93)103(85)87-55-31-53-83-97-89(111(95)101(83)87)61-62-90-98(97)84-54-32-56-88-102(84)112(90)96-68-82(108(75-45-23-7-24-46-75)76-47-25-8-26-48-76)66-94-100(96)104(88)86-60-58-80(64-92(86)110(94)78-51-29-10-30-52-78)106(71-37-15-3-16-38-71)72-39-17-4-18-40-72/h1-68H.

What are the key properties of 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine?

13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine has a molecular weight of 1427.35 g/mol, XLogP of 22.99, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine is sourced from PubChem (CID 160798023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).