9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine

C62H56N2O2 — CID 155362187

About 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine

9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine (PubChem CID 155362187) has the molecular formula C62H56N2O2 and a molecular weight of 861.14 g/mol. Its IUPAC name is 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
• PubChem CID: 155362187
• Molecular Formula: C62H56N2O2
• Molecular Weight: 861.14 g/mol
• Exact Mass: 860.43
• IUPAC Name: 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine
• SMILES: CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)cc4ccc63)c2)cc1
• InChI: InChI=1S/C62H56N2O2/c1-37(2)41-9-19-47(20-10-41)63(48-21-11-42(12-22-48)38(3)4)51-27-31-53-45(33-51)17-29-55-57-35-58-56-30-18-46-34-52(28-32-54(46)62(56)66-60(58)36-59(57)65-61(53)55)64(49-23-13-43(14-24-49)39(5)6)50-25-15-44(16-26-50)40(7)8/h9-40H,1-8H3
• InChIKey: LHLGLAYCHCABJV-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.14
LogP ≤ 5	19.23
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-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?

The IUPAC name of 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine (CID 155362187) is 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine is CC(C)c1ccc(N(c2ccc(C(C)C)cc2)c2ccc3c(ccc4c5cc6c(cc5oc34)oc3c4ccc(N(c5ccc(C(C)C)cc5)c5ccc(C(C)C)cc5)cc4ccc63)c2)cc1.

What is the InChIKey of 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?

The InChIKey is LHLGLAYCHCABJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56N2O2/c1-37(2)41-9-19-47(20-10-41)63(48-21-11-42(12-22-48)38(3)4)51-27-31-53-45(33-51)17-29-55-57-35-58-56-30-18-46-34-52(28-32-54(46)62(56)66-60(58)36-59(57)65-61(53)55)64(49-23-13-43(14-24-49)39(5)6)50-25-15-44(16-26-50)40(7)8/h9-40H,1-8H3.

What are the key properties of 9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine?

9-N,9-N,23-N,23-N-tetrakis(4-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine has a molecular weight of 861.14 g/mol, XLogP of 19.23, 10 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-propan-2-ylphenyl)-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.07,12.019,28.020,25]octacosa-1(17),2,4(13),5,7(12),8,10,15,19(28),20(25),21,23,26-tridecaene-9,23-diamine is sourced from PubChem (CID 155362187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).