12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine

C72H47B2N5S — CID 156686637

About 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine

12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine (PubChem CID 156686637) has the molecular formula C72H47B2N5S and a molecular weight of 1035.89 g/mol. Its IUPAC name is 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine.

Molecular Properties

• Compound Name: 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine
• PubChem CID: 156686637
• Molecular Formula: C72H47B2N5S
• Molecular Weight: 1035.89 g/mol
• Exact Mass: 1035.37
• IUPAC Name: 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(cc5c6c2c2ccccc2n6-c2cc(N(c6ccccc6)c6ccccc6)cc6c2B5c2ccccc2N6c2ccccc2)B4c2ccccc2S3)cc1
• InChI: InChI=1S/C72H47B2N5S/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-63-69-64(44-54)79-61-40-22-19-37-56(61)68-71-59(47-60(72(68)79)73(69)57-38-20-23-41-62(57)77(63)52-33-15-5-16-34-52)74-58-39-21-24-42-66(58)80-67-46-55(45-65(70(67)74)78(71)53-35-17-6-18-36-53)76(50-29-11-3-12-30-50)51-31-13-4-14-32-51/h1-47H
• InChIKey: AGWVIUGNOWCLCF-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 17.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.89
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine?

The IUPAC name of 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine (CID 156686637) is 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine.

What is the SMILES notation for 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine?

The canonical SMILES for 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2c(cc5c6c2c2ccccc2n6-c2cc(N(c6ccccc6)c6ccccc6)cc6c2B5c2ccccc2N6c2ccccc2)B4c2ccccc2S3)cc1.

What is the InChIKey of 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine?

The InChIKey is AGWVIUGNOWCLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H47B2N5S/c1-7-25-48(26-8-1)75(49-27-9-2-10-28-49)54-43-63-69-64(44-54)79-61-40-22-19-37-56(61)68-71-59(47-60(72(68)79)73(69)57-38-20-23-41-62(57)77(63)52-33-15-5-16-34-52)74-58-39-21-24-42-66(58)80-67-46-55(45-65(70(67)74)78(71)53-35-17-6-18-36-53)76(50-29-11-3-12-30-50)51-31-13-4-14-32-51/h1-47H.

What are the key properties of 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine?

12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine has a molecular weight of 1035.89 g/mol, XLogP of 15.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,12-N,27-N,27-N,9,24-hexakis-phenyl-30-thia-9,15,24-triaza-2,37-diboraundecacyclo[20.17.1.12,10.125,29.03,8.015,40.016,21.023,38.031,36.014,42.037,41]dotetraconta-1(39),3,5,7,10,12,14(42),16,18,20,22(40),23(38),25(41),26,28,31,33,35-octadecaene-12,27-diamine is sourced from PubChem (CID 156686637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).