8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

C72H56N2O4 — CID 155361501

About 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine

8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (PubChem CID 155361501) has the molecular formula C72H56N2O4 and a molecular weight of 1013.25 g/mol. Its IUPAC name is 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• PubChem CID: 155361501
• Molecular Formula: C72H56N2O4
• Molecular Weight: 1013.25 g/mol
• Exact Mass: 1012.42
• IUPAC Name: 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine
• SMILES: Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c3ccc2oc3cc4cc(N(c5ccccc5C)c5c(C(C)(C)C)ccc6c5oc5ccccc56)ccc4cc3c21)c1c(C(C)(C)C)ccc2c1oc1ccccc12
• InChI: InChI=1S/C72H56N2O4/c1-41-17-9-13-21-58(41)73(66-56(71(3,4)5)32-29-51-49-19-11-15-23-60(49)76-69(51)66)47-27-25-43-37-54-53-31-34-62-65(68(53)78-63(54)39-45(43)35-47)55-38-44-26-28-48(36-46(44)40-64(55)75-62)74(59-22-14-10-18-42(59)2)67-57(72(6,7)8)33-30-52-50-20-12-16-24-61(50)77-70(52)67/h9-40H,1-8H3
• InChIKey: XPTAQSMAEDKACT-UHFFFAOYSA-N
• XLogP: 21.74
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1013.25
LogP ≤ 5	21.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The IUPAC name of 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine (CID 155361501) is 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is Cc1ccccc1N(c1ccc2cc3c(cc2c1)oc1c3ccc2oc3cc4cc(N(c5ccccc5C)c5c(C(C)(C)C)ccc6c5oc5ccccc56)ccc4cc3c21)c1c(C(C)(C)C)ccc2c1oc1ccccc12.

What is the InChIKey of 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

The InChIKey is XPTAQSMAEDKACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H56N2O4/c1-41-17-9-13-21-58(41)73(66-56(71(3,4)5)32-29-51-49-19-11-15-23-60(49)76-69(51)66)47-27-25-43-37-54-53-31-34-62-65(68(53)78-63(54)39-45(43)35-47)55-38-44-26-28-48(36-46(44)40-64(55)75-62)74(59-22-14-10-18-42(59)2)67-57(72(6,7)8)33-30-52-50-20-12-16-24-61(50)77-70(52)67/h9-40H,1-8H3.

What are the key properties of 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine?

8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine has a molecular weight of 1013.25 g/mol, XLogP of 21.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N-bis(3-tert-butyldibenzofuran-4-yl)-8-N,23-N-bis(2-methylphenyl)-13,28-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.018,27.020,25]octacosa-1(17),2(14),3(12),4,6,8,10,15,18(27),19,21,23,25-tridecaene-8,23-diamine is sourced from PubChem (CID 155361501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).