8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine

C82H64BN5 — CID 174196845

About 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine

8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine (PubChem CID 174196845) has the molecular formula C82H64BN5 and a molecular weight of 1130.26 g/mol. Its IUPAC name is 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine.

Molecular Properties

• Compound Name: 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
• PubChem CID: 174196845
• Molecular Formula: C82H64BN5
• Molecular Weight: 1130.26 g/mol
• Exact Mass: 1129.53
• IUPAC Name: 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
• SMILES: CCCc1ccc(N(c2ccc(CCC)cc2)c2cc3c4c(c2)-n2c(C)cc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc(c52)B4c2ccc(N(c4cccc5ccccc45)c4cccc5ccccc45)c4cc(C)n-3c24)cc1
• InChI: InChI=1S/C82H64BN5/c1-5-19-55-37-41-61(42-38-55)86(62-43-39-56(20-6-2)40-44-62)63-51-78-80-79(52-63)85-54(4)50-69-77(88(74-35-17-27-59-23-9-13-31-66(59)74)75-36-18-28-60-24-10-14-32-67(60)75)48-46-71(82(69)85)83(80)70-45-47-76(68-49-53(3)84(78)81(68)70)87(72-33-15-25-57-21-7-11-29-64(57)72)73-34-16-26-58-22-8-12-30-65(58)73/h7-18,21-52H,5-6,19-20H2,1-4H3
• InChIKey: GRVOKFSELMAAOZ-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.26
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The IUPAC name of 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine (CID 174196845) is 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine.

What is the SMILES notation for 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The canonical SMILES for 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine is CCCc1ccc(N(c2ccc(CCC)cc2)c2cc3c4c(c2)-n2c(C)cc5c(N(c6cccc7ccccc67)c6cccc7ccccc67)ccc(c52)B4c2ccc(N(c4cccc5ccccc45)c4cccc5ccccc45)c4cc(C)n-3c24)cc1.

What is the InChIKey of 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The InChIKey is GRVOKFSELMAAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H64BN5/c1-5-19-55-37-41-61(42-38-55)86(62-43-39-56(20-6-2)40-44-62)63-51-78-80-79(52-63)85-54(4)50-69-77(88(74-35-17-27-59-23-9-13-31-66(59)74)75-36-18-28-60-24-10-14-32-67(60)75)48-46-71(82(69)85)83(80)70-45-47-76(68-49-53(3)84(78)81(68)70)87(72-33-15-25-57-21-7-11-29-64(57)72)73-34-16-26-58-22-8-12-30-65(58)73/h7-18,21-52H,5-6,19-20H2,1-4H3.

What are the key properties of 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine has a molecular weight of 1130.26 g/mol, XLogP of 20.26, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,16-dimethyl-5-N,5-N,19-N,19-N-tetranaphthalen-1-yl-12-N,12-N-bis(4-propylphenyl)-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine is sourced from PubChem (CID 174196845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).