11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine

C52H32N2O6 — CID 155359480

About 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine

11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine (PubChem CID 155359480) has the molecular formula C52H32N2O6 and a molecular weight of 780.84 g/mol. Its IUPAC name is 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine.

Molecular Properties

• Compound Name: 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine
• PubChem CID: 155359480
• Molecular Formula: C52H32N2O6
• Molecular Weight: 780.84 g/mol
• Exact Mass: 780.23
• IUPAC Name: 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine
• SMILES: c1ccc(N(c2ccc3c(c2)OCO3)c2cc3oc4cc5oc6cc(N(c7ccccc7)c7ccc8c(c7)OCO8)c7ccccc7c6c5cc4c3c3ccccc23)cc1
• InChI: InChI=1S/C52H32N2O6/c1-3-11-31(12-4-1)53(33-19-21-43-47(23-33)57-29-55-43)41-26-49-51(37-17-9-7-15-35(37)41)39-25-40-46(28-45(39)59-49)60-50-27-42(36-16-8-10-18-38(36)52(40)50)54(32-13-5-2-6-14-32)34-20-22-44-48(24-34)58-30-56-44/h1-28H,29-30H2
• InChIKey: DDJGGYPWYIRWOR-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 69.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.84
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine?

The IUPAC name of 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine (CID 155359480) is 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine.

What is the SMILES notation for 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine?

The canonical SMILES for 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine is c1ccc(N(c2ccc3c(c2)OCO3)c2cc3oc4cc5oc6cc(N(c7ccccc7)c7ccc8c(c7)OCO8)c7ccccc7c6c5cc4c3c3ccccc23)cc1.

What is the InChIKey of 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine?

The InChIKey is DDJGGYPWYIRWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O6/c1-3-11-31(12-4-1)53(33-19-21-43-47(23-33)57-29-55-43)41-26-49-51(37-17-9-7-15-35(37)41)39-25-40-46(28-45(39)59-49)60-50-27-42(36-16-8-10-18-38(36)52(40)50)54(32-13-5-2-6-14-32)34-20-22-44-48(24-34)58-30-56-44/h1-28H,29-30H2.

What are the key properties of 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine?

11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine has a molecular weight of 780.84 g/mol, XLogP of 14.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-N,21-N-bis(1,3-benzodioxol-5-yl)-11-N,21-N-diphenyl-14,18-dioxaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaene-11,21-diamine is sourced from PubChem (CID 155359480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).