11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine

C82H63B2N5 — CID 174026150

About 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine

11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine (PubChem CID 174026150) has the molecular formula C82H63B2N5 and a molecular weight of 1140.06 g/mol. Its IUPAC name is 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine.

Molecular Properties

• Compound Name: 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine
• PubChem CID: 174026150
• Molecular Formula: C82H63B2N5
• Molecular Weight: 1140.06 g/mol
• Exact Mass: 1139.53
• IUPAC Name: 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine
• SMILES: Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1c2c4c5c(c1-c1ccccc1)-n1c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c61)B5c1cc(N(c5ccccc5)c5ccccc5)cc5c6cc(N(c7ccccc7)c7ccccc7)cc(c6n-4c15)B23
• InChI: InChI=1S/C82H63B2N5/c1-48-34-36-69-59(38-48)61-39-49(2)40-65-74(61)87(69)78-71(50-24-14-9-15-25-50)79-73-80-72(78)83(65)67-46-57(85(53-26-16-10-17-27-53)54-28-18-11-19-29-54)44-63-64-45-58(86(55-30-20-12-21-31-55)56-32-22-13-23-33-56)47-68(77(64)89(80)76(63)67)84(73)66-43-52(82(6,7)8)42-62-60-41-51(81(3,4)5)35-37-70(60)88(79)75(62)66/h9-47H,1-8H3
• InChIKey: GSSABKZPMFSWRH-UHFFFAOYSA-N
• XLogP: 17.08
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1140.06
LogP ≤ 5	17.08
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 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine?

The IUPAC name of 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine (CID 174026150) is 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine.

What is the SMILES notation for 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine?

The canonical SMILES for 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine is Cc1ccc2c(c1)c1cc(C)cc3c1n2-c1c2c4c5c(c1-c1ccccc1)-n1c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)cc(c61)B5c1cc(N(c5ccccc5)c5ccccc5)cc5c6cc(N(c7ccccc7)c7ccccc7)cc(c6n-4c15)B23.

What is the InChIKey of 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine?

The InChIKey is GSSABKZPMFSWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H63B2N5/c1-48-34-36-69-59(38-48)61-39-49(2)40-65-74(61)87(69)78-71(50-24-14-9-15-25-50)79-73-80-72(78)83(65)67-46-57(85(53-26-16-10-17-27-53)54-28-18-11-19-29-54)44-63-64-45-58(86(55-30-20-12-21-31-55)56-32-22-13-23-33-56)47-68(77(64)89(80)76(63)67)84(73)66-43-52(82(6,7)8)42-62-60-41-51(81(3,4)5)35-37-70(60)88(79)75(62)66/h9-47H,1-8H3.

What are the key properties of 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine?

11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine has a molecular weight of 1140.06 g/mol, XLogP of 17.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,16-ditert-butyl-36,41-dimethyl-22-N,22-N,30-N,30-N,47-pentakis-phenyl-1,7,26-triaza-19,33-diboratetradecacyclo[32.10.1.12,6.17,14.03,33.04,26.05,19.08,13.020,25.024,28.027,32.038,45.039,44.018,46]heptatetraconta-2(47),3,5,8(13),9,11,14(46),15,17,20,22,24,27,29,31,34,36,38(45),39(44),40,42-henicosaene-22,30-diamine is sourced from PubChem (CID 174026150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).