5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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

C68H52N2O2 — CID 155644844

About 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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

5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 155644844) has the molecular formula C68H52N2O2 and a molecular weight of 941.25 g/mol. Its IUPAC name is 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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: 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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: 155644844
• Molecular Formula: C68H52N2O2
• Molecular Weight: 941.25 g/mol
• Exact Mass: 940.48
• IUPAC Name: 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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: [2H]c1c(N(c2ccc(-c3ccccc3)cc2)c2cccc(C(C)C)c2)c([2H])c2c([2H])c3oc4c5oc6c([2H])c7c([2H])c(N(c8ccc(-c9ccccc9)cc8)c8cccc(C(C)C)c8)c([2H])c([2H])c7c([2H])c6c5c([2H])c([2H])c4c3c([2H])c2c1[2H]
• InChI: InChI=1S/C68H52N2O2/c1-43(2)49-17-11-19-57(35-49)69(55-27-21-47(22-28-55)45-13-7-5-8-14-45)59-31-25-51-39-63-61-33-34-62-64-40-52-26-32-60(38-54(52)42-66(64)72-68(62)67(61)71-65(63)41-53(51)37-59)70(58-20-12-18-50(36-58)44(3)4)56-29-23-48(24-30-56)46-15-9-6-10-16-46/h5-44H,1-4H3/i25D,26D,31D,32D,33D,34D,37D,38D,39D,40D,41D,42D
• InChIKey: IJQGKVSNSKEGDW-XIGLDAOUSA-N
• XLogP: 20.31
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.25
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 155644844) is 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 [2H]c1c(N(c2ccc(-c3ccccc3)cc2)c2cccc(C(C)C)c2)c([2H])c2c([2H])c3oc4c5oc6c([2H])c7c([2H])c(N(c8ccc(-c9ccccc9)cc8)c8cccc(C(C)C)c8)c([2H])c([2H])c7c([2H])c6c5c([2H])c([2H])c4c3c([2H])c2c1[2H].

What is the InChIKey of 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 IJQGKVSNSKEGDW-XIGLDAOUSA-N. The full InChI is InChI=1S/C68H52N2O2/c1-43(2)49-17-11-19-57(35-49)69(55-27-21-47(22-28-55)45-13-7-5-8-14-45)59-31-25-51-39-63-61-33-34-62-64-40-52-26-32-60(38-54(52)42-66(64)72-68(62)67(61)71-65(63)41-53(51)37-59)70(58-20-12-18-50(36-58)44(3)4)56-29-23-48(24-30-56)46-15-9-6-10-16-46/h5-44H,1-4H3/i25D,26D,31D,32D,33D,34D,37D,38D,39D,40D,41D,42D.

What are the key properties of 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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?

5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 941.25 g/mol, XLogP of 20.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,9,10,12,15,16,19,21,22,24,26-dodecadeuterio-8-N,23-N-bis(4-phenylphenyl)-8-N,23-N-bis(3-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 155644844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).