9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine

C79H54N2O4 — CID 155360211

About 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine

9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine (PubChem CID 155360211) has the molecular formula C79H54N2O4 and a molecular weight of 1095.31 g/mol. Its IUPAC name is 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine.

Molecular Properties

• Compound Name: 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
• PubChem CID: 155360211
• Molecular Formula: C79H54N2O4
• Molecular Weight: 1095.31 g/mol
• Exact Mass: 1094.41
• IUPAC Name: 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine
• SMILES: Cc1cccc(C)c1N(c1ccc2cc3c(cc2c1)oc1c(C)c2c(cc13)oc1cc3cc(N(c4c(C)cccc4C)c4cccc5c4oc4c(-c6ccccc6)cccc45)ccc3cc12)c1cccc2c1oc1c(-c3ccccc3)cccc12
• InChI: InChI=1S/C79H54N2O4/c1-45-18-12-19-46(2)73(45)80(67-32-16-30-62-60-28-14-26-58(76(60)84-78(62)67)50-22-8-6-9-23-50)56-36-34-52-40-64-65-44-71-72(49(5)75(65)83-69(64)42-54(52)38-56)66-41-53-35-37-57(39-55(53)43-70(66)82-71)81(74-47(3)20-13-21-48(74)4)68-33-17-31-63-61-29-15-27-59(77(61)85-79(63)68)51-24-10-7-11-25-51/h6-44H,1-5H3
• InChIKey: LLQGZDGFEKXHBB-UHFFFAOYSA-N
• XLogP: 23.41
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1095.31
LogP ≤ 5	23.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

The IUPAC name of 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine (CID 155360211) is 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine.

What is the SMILES notation for 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

The canonical SMILES for 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine is Cc1cccc(C)c1N(c1ccc2cc3c(cc2c1)oc1c(C)c2c(cc13)oc1cc3cc(N(c4c(C)cccc4C)c4cccc5c4oc4c(-c6ccccc6)cccc45)ccc3cc12)c1cccc2c1oc1c(-c3ccccc3)cccc12.

What is the InChIKey of 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

The InChIKey is LLQGZDGFEKXHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H54N2O4/c1-45-18-12-19-46(2)73(45)80(67-32-16-30-62-60-28-14-26-58(76(60)84-78(62)67)50-22-8-6-9-23-50)56-36-34-52-40-64-65-44-71-72(49(5)75(65)83-69(64)42-54(52)38-56)66-41-53-35-37-57(39-55(53)43-70(66)82-71)81(74-47(3)20-13-21-48(74)4)68-33-17-31-63-61-29-15-27-59(77(61)85-79(63)68)51-24-10-7-11-25-51/h6-44H,1-5H3.

What are the key properties of 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine?

9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine has a molecular weight of 1095.31 g/mol, XLogP of 23.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,23-N-bis(2,6-dimethylphenyl)-2-methyl-9-N,23-N-bis(6-phenyldibenzofuran-4-yl)-14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene-9,23-diamine is sourced from PubChem (CID 155360211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).