9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

C54H40N2O2 — CID 155359544

About 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine

9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (PubChem CID 155359544) has the molecular formula C54H40N2O2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• PubChem CID: 155359544
• Molecular Formula: C54H40N2O2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.31
• IUPAC Name: 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccc(C)cc9)c9ccc(C)cc9)cc8ccc7c6cc5oc34)c2)cc1
• InChI: InChI=1S/C54H40N2O2/c1-33-5-15-39(16-6-33)55(40-17-7-34(2)8-18-40)43-23-27-45-37(29-43)13-25-47-49-31-52-50(32-51(49)57-53(45)47)48-26-14-38-30-44(24-28-46(38)54(48)58-52)56(41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42/h5-32H,1-4H3
• InChIKey: RNHWRZPBSINDFL-UHFFFAOYSA-N
• XLogP: 15.97
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	15.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The IUPAC name of 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine (CID 155359544) is 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(ccc4c5cc6oc7c8ccc(N(c9ccc(C)cc9)c9ccc(C)cc9)cc8ccc7c6cc5oc34)c2)cc1.

What is the InChIKey of 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

The InChIKey is RNHWRZPBSINDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2O2/c1-33-5-15-39(16-6-33)55(40-17-7-34(2)8-18-40)43-23-27-45-37(29-43)13-25-47-49-31-52-50(32-51(49)57-53(45)47)48-26-14-38-30-44(24-28-46(38)54(48)58-52)56(41-19-9-35(3)10-20-41)42-21-11-36(4)12-22-42/h5-32H,1-4H3.

What are the key properties of 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine?

9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine has a molecular weight of 748.93 g/mol, XLogP of 15.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,23-N,23-N-tetrakis(4-methylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.018,27.021,26]octacosa-1(17),2,4(13),5,7(12),8,10,15,18(27),19,21(26),22,24-tridecaene-9,23-diamine is sourced from PubChem (CID 155359544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).