13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine

C72H56B2N4 — CID 167378467

About 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine

13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine (PubChem CID 167378467) has the molecular formula C72H56B2N4 and a molecular weight of 998.89 g/mol. Its IUPAC name is 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine.

Molecular Properties

• Compound Name: 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine
• PubChem CID: 167378467
• Molecular Formula: C72H56B2N4
• Molecular Weight: 998.89 g/mol
• Exact Mass: 998.47
• IUPAC Name: 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine
• SMILES: Cc1cc(C)c(B2c3cc4c(cc3-n3c5ccccc5c5c(N(c6ccccc6)c6ccccc6)ccc2c53)-n2c3ccccc3c3c(N(c5ccccc5)c5ccccc5)ccc(c32)B4c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C72H56B2N4/c1-45-39-47(3)69(48(4)40-45)73-57-35-37-63(75(51-23-11-7-12-24-51)52-25-13-8-14-26-52)67-55-31-19-21-33-61(55)77(71(57)67)65-44-66-60(43-59(65)73)74(70-49(5)41-46(2)42-50(70)6)58-36-38-64(68-56-32-20-22-34-62(56)78(66)72(58)68)76(53-27-15-9-16-28-53)54-29-17-10-18-30-54/h7-44H,1-6H3
• InChIKey: NVBPADNGOCVIED-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.89
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine?

The IUPAC name of 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine (CID 167378467) is 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine.

What is the SMILES notation for 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine?

The canonical SMILES for 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine is Cc1cc(C)c(B2c3cc4c(cc3-n3c5ccccc5c5c(N(c6ccccc6)c6ccccc6)ccc2c53)-n2c3ccccc3c3c(N(c5ccccc5)c5ccccc5)ccc(c32)B4c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine?

The InChIKey is NVBPADNGOCVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56B2N4/c1-45-39-47(3)69(48(4)40-45)73-57-35-37-63(75(51-23-11-7-12-24-51)52-25-13-8-14-26-52)67-55-31-19-21-33-61(55)77(71(57)67)65-44-66-60(43-59(65)73)74(70-49(5)41-46(2)42-50(70)6)58-36-38-64(68-56-32-20-22-34-62(56)78(66)72(58)68)76(53-27-15-9-16-28-53)54-29-17-10-18-30-54/h7-44H,1-6H3.

What are the key properties of 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine?

13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine has a molecular weight of 998.89 g/mol, XLogP of 14.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,13-N,25-N,25-N-tetraphenyl-17,21-bis(2,4,6-trimethylphenyl)-1,5-diaza-17,21-diboranonacyclo[20.10.1.15,12.02,20.04,18.06,11.026,33.027,32.016,34]tetratriaconta-2(20),3,6,8,10,12,14,16(34),18,22(33),23,25,27,29,31-pentadecaene-13,25-diamine is sourced from PubChem (CID 167378467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).