12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine

C60H37B2N3S3 — CID 156686613

About 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine

12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine (PubChem CID 156686613) has the molecular formula C60H37B2N3S3 and a molecular weight of 917.80 g/mol. Its IUPAC name is 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine.

Molecular Properties

• Compound Name: 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine
• PubChem CID: 156686613
• Molecular Formula: C60H37B2N3S3
• Molecular Weight: 917.80 g/mol
• Exact Mass: 917.23
• IUPAC Name: 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)Sc2c(cc5c6c2c2ccccc2n6-c2cc(N(c6ccccc6)c6ccccc6)cc6c2B5c2ccccc2S6)B4c2ccccc2S3)cc1
• InChI: InChI=1S/C60H37B2N3S3/c1-5-19-38(20-6-1)63(39-21-7-2-8-22-39)42-33-50-57-53(34-42)66-51-31-17-14-28-45(51)61(57)47-37-48-60(56-44-27-13-16-30-49(44)65(50)59(47)56)68-55-36-43(35-54-58(55)62(48)46-29-15-18-32-52(46)67-54)64(40-23-9-3-10-24-40)41-25-11-4-12-26-41/h1-37H
• InChIKey: MRMBRFNLEOPGPS-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 11.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.80
LogP ≤ 5	12.46
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-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

The IUPAC name of 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine (CID 156686613) is 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine.

What is the SMILES notation for 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

The canonical SMILES for 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)Sc2c(cc5c6c2c2ccccc2n6-c2cc(N(c6ccccc6)c6ccccc6)cc6c2B5c2ccccc2S6)B4c2ccccc2S3)cc1.

What is the InChIKey of 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

The InChIKey is MRMBRFNLEOPGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H37B2N3S3/c1-5-19-38(20-6-1)63(39-21-7-2-8-22-39)42-33-50-57-53(34-42)66-51-31-17-14-28-45(51)61(57)47-37-48-60(56-44-27-13-16-30-49(44)65(50)59(47)56)68-55-36-43(35-54-58(55)62(48)46-29-15-18-32-52(46)67-54)64(40-23-9-3-10-24-40)41-25-11-4-12-26-41/h1-37H.

What are the key properties of 12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine?

12-N,12-N,27-N,27-N-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine has a molecular weight of 917.80 g/mol, XLogP of 12.46, 6 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-tetraphenyl-9,24,30-trithia-15-aza-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),25,27,29(41),31,33,35-octadecaene-12,27-diamine is sourced from PubChem (CID 156686613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).