18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine

C72H46B2N4O2S — CID 164735588

About 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine

18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine (PubChem CID 164735588) has the molecular formula C72H46B2N4O2S and a molecular weight of 1052.88 g/mol. Its IUPAC name is 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine.

Molecular Properties

• Compound Name: 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine
• PubChem CID: 164735588
• Molecular Formula: C72H46B2N4O2S
• Molecular Weight: 1052.88 g/mol
• Exact Mass: 1052.35
• IUPAC Name: 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6cc7c(cc6c5cc2B4c2ccccc2O3)B2c3ccccc3Oc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N7c2ccccc2)cc1
• InChI: InChI=1S/C72H46B2N4O2S/c1-7-23-47(24-8-1)75(48-25-9-2-10-26-48)53-39-63-71-67(41-53)79-65-37-21-19-35-57(65)73(71)59-43-55-56-44-60-62(46-70(56)81-69(55)45-61(59)77(63)51-31-15-5-16-32-51)78(52-33-17-6-18-34-52)64-40-54(42-68-72(64)74(60)58-36-20-22-38-66(58)80-68)76(49-27-11-3-12-28-49)50-29-13-4-14-30-50/h1-46H
• InChIKey: IEDRWCUGDMEMSS-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 31.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1052.88
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine?

The IUPAC name of 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine (CID 164735588) is 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine.

What is the SMILES notation for 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine?

The canonical SMILES for 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5sc6cc7c(cc6c5cc2B4c2ccccc2O3)B2c3ccccc3Oc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N7c2ccccc2)cc1.

What is the InChIKey of 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine?

The InChIKey is IEDRWCUGDMEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46B2N4O2S/c1-7-23-47(24-8-1)75(48-25-9-2-10-26-48)53-39-63-71-67(41-53)79-65-37-21-19-35-57(65)73(71)59-43-55-56-44-60-62(46-70(56)81-69(55)45-61(59)77(63)51-31-15-5-16-32-51)78(52-33-17-6-18-34-52)64-40-54(42-68-72(64)74(60)58-36-20-22-38-66(58)80-68)76(49-27-11-3-12-28-49)50-29-13-4-14-30-50/h1-46H.

What are the key properties of 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine?

18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine has a molecular weight of 1052.88 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-N,18-N,32-N,32-N,21,29-hexakis-phenyl-15,35-dioxa-25-thia-21,29-diaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene-18,32-diamine is sourced from PubChem (CID 164735588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).