18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine

C78H50B2N4S2 — CID 163509778

About 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine

18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine (PubChem CID 163509778) has the molecular formula C78H50B2N4S2 and a molecular weight of 1129.04 g/mol. Its IUPAC name is 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine.

Molecular Properties

• Compound Name: 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine
• PubChem CID: 163509778
• Molecular Formula: C78H50B2N4S2
• Molecular Weight: 1129.04 g/mol
• Exact Mass: 1128.37
• IUPAC Name: 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5c5cc6c(cc5c3cc2N4c2ccccc2)N(c2ccccc2)c2cccc3c2B6c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1
• InChI: InChI=1S/C78H50B2N4S2/c1-7-23-51(24-8-1)81(52-25-9-2-10-26-52)57-41-43-65-75(45-57)85-73-39-21-37-69-77(73)79(65)67-47-61-59-35-19-20-36-60(59)62-48-68-72(50-64(62)63(61)49-71(67)83(69)55-31-15-5-16-32-55)84(56-33-17-6-18-34-56)70-38-22-40-74-78(70)80(68)66-44-42-58(46-76(66)86-74)82(53-27-11-3-12-28-53)54-29-13-4-14-30-54/h1-50H
• InChIKey: DSWUFACEUBFNGI-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1129.04
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine?

The IUPAC name of 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine (CID 163509778) is 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine.

What is the SMILES notation for 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine?

The canonical SMILES for 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine is c1ccc(N(c2ccccc2)c2ccc3c(c2)Sc2cccc4c2B3c2cc3c5ccccc5c5cc6c(cc5c3cc2N4c2ccccc2)N(c2ccccc2)c2cccc3c2B6c2ccc(N(c4ccccc4)c4ccccc4)cc2S3)cc1.

What is the InChIKey of 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine?

The InChIKey is DSWUFACEUBFNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H50B2N4S2/c1-7-23-51(24-8-1)81(52-25-9-2-10-26-52)57-41-43-65-75(45-57)85-73-39-21-37-69-77(73)79(65)67-47-61-59-35-19-20-36-60(59)62-48-68-72(50-64(62)63(61)49-71(67)83(69)55-31-15-5-16-32-55)84(56-33-17-6-18-34-56)70-38-22-40-74-78(70)80(68)66-44-42-58(46-76(66)86-74)82(53-27-11-3-12-28-53)54-29-13-4-14-30-54/h1-50H.

What are the key properties of 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine?

18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine has a molecular weight of 1129.04 g/mol, XLogP of 17.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N,18-N,43-N,43-N,27,34-hexakis-phenyl-21,40-dithia-27,34-diaza-1,14-diboradodecacyclo[33.11.1.114,22.02,33.04,31.05,10.011,30.013,28.015,20.039,47.041,46.026,48]octatetraconta-2,4(31),5,7,9,11(30),12,15(20),16,18,22,24,26(48),28,32,35(47),36,38,41(46),42,44-henicosaene-18,43-diamine is sourced from PubChem (CID 163509778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).