2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine

C76H64N2O4 — CID 155361560

About 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine

2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine (PubChem CID 155361560) has the molecular formula C76H64N2O4 and a molecular weight of 1069.36 g/mol. Its IUPAC name is 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
• PubChem CID: 155361560
• Molecular Formula: C76H64N2O4
• Molecular Weight: 1069.36 g/mol
• Exact Mass: 1068.49
• IUPAC Name: 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
• SMILES: CC(C)c1cccc(N(c2ccc3cc4c(cc3c2)oc2c(C(C)(C)C)c3c(oc5cc6cc(N(c7cccc(C(C)C)c7)c7cccc8c7oc7ccccc78)ccc6cc53)c(C(C)(C)C)c24)c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C76H64N2O4/c1-43(2)45-19-15-21-51(35-45)77(61-27-17-25-57-55-23-11-13-29-63(55)79-71(57)61)53-33-31-47-39-59-65(41-49(47)37-53)81-73-67(59)69(75(5,6)7)74-68(70(73)76(8,9)10)60-40-48-32-34-54(38-50(48)42-66(60)82-74)78(52-22-16-20-46(36-52)44(3)4)62-28-18-26-58-56-24-12-14-30-64(56)80-72(58)62/h11-44H,1-10H3
• InChIKey: RMJUBFDXROWHGH-UHFFFAOYSA-N
• XLogP: 23.37
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.36
LogP ≤ 5	23.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

The IUPAC name of 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine (CID 155361560) is 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine.

What is the SMILES notation for 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

The canonical SMILES for 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine is CC(C)c1cccc(N(c2ccc3cc4c(cc3c2)oc2c(C(C)(C)C)c3c(oc5cc6cc(N(c7cccc(C(C)C)c7)c7cccc8c7oc7ccccc78)ccc6cc53)c(C(C)(C)C)c24)c2cccc3c2oc2ccccc23)c1.

What is the InChIKey of 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

The InChIKey is RMJUBFDXROWHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H64N2O4/c1-43(2)45-19-15-21-51(35-45)77(61-27-17-25-57-55-23-11-13-29-63(55)79-71(57)61)53-33-31-47-39-59-65(41-49(47)37-53)81-73-67(59)69(75(5,6)7)74-68(70(73)76(8,9)10)60-40-48-32-34-54(38-50(48)42-66(60)82-74)78(52-22-16-20-46(36-52)44(3)4)62-28-18-26-58-56-24-12-14-30-64(56)80-72(58)62/h11-44H,1-10H3.

What are the key properties of 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine?

2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine has a molecular weight of 1069.36 g/mol, XLogP of 23.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,16-ditert-butyl-9-N,23-N-di(dibenzofuran-4-yl)-9-N,23-N-bis(3-propan-2-ylphenyl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine is sourced from PubChem (CID 155361560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).