9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine

C60H44N2O2 — CID 155361228

About 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine

9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine (PubChem CID 155361228) has the molecular formula C60H44N2O2 and a molecular weight of 825.02 g/mol. Its IUPAC name is 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
• PubChem CID: 155361228
• Molecular Formula: C60H44N2O2
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.34
• IUPAC Name: 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
• SMILES: Cc1cc(C)cc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c3c(cc24)oc2cc4cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc4cc23)c1
• InChI: InChI=1S/C60H44N2O2/c1-37-24-38(2)27-50(26-37)61(46-16-10-6-11-17-46)48-22-20-42-32-52-53-36-57-59(58(41-14-8-5-9-15-41)60(53)64-55(52)34-44(42)30-48)54-33-43-21-23-49(31-45(43)35-56(54)63-57)62(47-18-12-7-13-19-47)51-28-39(3)25-40(4)29-51/h5-36H,1-4H3
• InChIKey: YXZOKBNYVTUTPP-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

The IUPAC name of 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine (CID 155361228) is 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine is Cc1cc(C)cc(N(c2ccccc2)c2ccc3cc4c(cc3c2)oc2c(-c3ccccc3)c3c(cc24)oc2cc4cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc4cc23)c1.

What is the InChIKey of 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

The InChIKey is YXZOKBNYVTUTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H44N2O2/c1-37-24-38(2)27-50(26-37)61(46-16-10-6-11-17-46)48-22-20-42-32-52-53-36-57-59(58(41-14-8-5-9-15-41)60(53)64-55(52)34-44(42)30-48)54-33-43-21-23-49(31-45(43)35-56(54)63-57)62(47-18-12-7-13-19-47)51-28-39(3)25-40(4)29-51/h5-36H,1-4H3.

What are the key properties of 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine has a molecular weight of 825.02 g/mol, XLogP of 17.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,23-N-bis(3,5-dimethylphenyl)-9-N,23-N,2-triphenyl-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine is sourced from PubChem (CID 155361228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).