8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine

C56H46N4O2 — CID 166898492

About 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine

8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 166898492) has the molecular formula C56H46N4O2 and a molecular weight of 807.01 g/mol. Its IUPAC name is 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• PubChem CID: 166898492
• Molecular Formula: C56H46N4O2
• Molecular Weight: 807.01 g/mol
• Exact Mass: 806.36
• IUPAC Name: 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• SMILES: CC(C)c1ccc(N(c2ccc(N)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3c4cc5ccc(N(c6ccc(N)cc6)c6ccc(C(C)C)cc6)cc5cc4oc32)cc1
• InChI: InChI=1S/C56H46N4O2/c1-33(2)35-5-15-43(16-6-35)59(45-21-11-41(57)12-22-45)47-19-9-37-29-51-49-25-26-50-52-30-38-10-20-48(28-40(38)32-54(52)62-56(50)55(49)61-53(51)31-39(37)27-47)60(46-23-13-42(58)14-24-46)44-17-7-36(8-18-44)34(3)4/h5-34H,57-58H2,1-4H3
• InChIKey: HBJYBAMYGFNLBR-UHFFFAOYSA-N
• XLogP: 16.14
• TPSA: 84.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.01
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The IUPAC name of 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 166898492) is 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine is CC(C)c1ccc(N(c2ccc(N)cc2)c2ccc3cc4c(cc3c2)oc2c4ccc3c4cc5ccc(N(c6ccc(N)cc6)c6ccc(C(C)C)cc6)cc5cc4oc32)cc1.

What is the InChIKey of 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The InChIKey is HBJYBAMYGFNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H46N4O2/c1-33(2)35-5-15-43(16-6-35)59(45-21-11-41(57)12-22-45)47-19-9-37-29-51-49-25-26-50-52-30-38-10-20-48(28-40(38)32-54(52)62-56(50)55(49)61-53(51)31-39(37)27-47)60(46-23-13-42(58)14-24-46)44-17-7-36(8-18-44)34(3)4/h5-34H,57-58H2,1-4H3.

What are the key properties of 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 807.01 g/mol, XLogP of 16.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N-bis(4-aminophenyl)-8-N,23-N-bis(4-propan-2-ylphenyl)-3,28-dioxaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.020,25]octacosa-1(17),2(14),4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 166898492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).