14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine

C82H55B2N5OS — CID 169046153

About 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine

14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine (PubChem CID 169046153) has the molecular formula C82H55B2N5OS and a molecular weight of 1180.07 g/mol. Its IUPAC name is 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine.

Molecular Properties

• Compound Name: 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine
• PubChem CID: 169046153
• Molecular Formula: C82H55B2N5OS
• Molecular Weight: 1180.07 g/mol
• Exact Mass: 1179.43
• IUPAC Name: 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine
• SMILES: c1ccc(-c2sc3c(c2-c2ccccc2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cc3c(cc2N4c2ccccc2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1
• InChI: InChI=1S/C82H55B2N5OS/c1-10-30-56(31-11-1)77-80-82(91-81(77)57-32-12-2-13-33-57)84-68-54-69-75(90-76-53-66(86(60-38-18-5-19-39-60)61-40-20-6-21-41-61)52-74-79(76)83(69)67-48-28-29-49-70(67)87(74)62-42-22-7-23-43-62)55-71(68)88(63-44-24-8-25-45-63)72-50-65(51-73(78(72)84)89(80)64-46-26-9-27-47-64)85(58-34-14-3-15-35-58)59-36-16-4-17-37-59/h1-55H
• InChIKey: TZHRVRBYSAMDEG-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 25.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1180.07
LogP ≤ 5	18.51
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 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine?

The IUPAC name of 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine (CID 169046153) is 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine.

What is the SMILES notation for 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine?

The canonical SMILES for 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine is c1ccc(-c2sc3c(c2-c2ccccc2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2cc3c(cc2N4c2ccccc2)Oc2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccccc2N4c2ccccc2)cc1.

What is the InChIKey of 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine?

The InChIKey is TZHRVRBYSAMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H55B2N5OS/c1-10-30-56(31-11-1)77-80-82(91-81(77)57-32-12-2-13-33-57)84-68-54-69-75(90-76-53-66(86(60-38-18-5-19-39-60)61-40-20-6-21-41-61)52-74-79(76)83(69)67-48-28-29-49-70(67)87(74)62-42-22-7-23-43-62)55-71(68)88(63-44-24-8-25-45-63)72-50-65(51-73(78(72)84)89(80)64-46-26-9-27-47-64)85(58-34-14-3-15-35-58)59-36-16-4-17-37-59/h1-55H.

What are the key properties of 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine?

14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine has a molecular weight of 1180.07 g/mol, XLogP of 18.51, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine is sourced from PubChem (CID 169046153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).