12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine

C77H66N2O2 — CID 162712140

About 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine

12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine (PubChem CID 162712140) has the molecular formula C77H66N2O2 and a molecular weight of 1051.39 g/mol. Its IUPAC name is 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
• PubChem CID: 162712140
• Molecular Formula: C77H66N2O2
• Molecular Weight: 1051.39 g/mol
• Exact Mass: 1050.51
• IUPAC Name: 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5ccccc5c4)c4oc5ccccc5c24)C3(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C77H66N2O2/c1-74(2,3)51-33-40-56(41-34-51)78(57-42-35-52(36-43-57)75(4,5)6)64-47-62-70(68-60-28-18-20-30-66(60)80-72(64)68)71-63(77(62,54-24-12-10-13-25-54)55-26-14-11-15-27-55)48-65(73-69(71)61-29-19-21-31-67(61)81-73)79(58-44-37-53(38-45-58)76(7,8)9)59-39-32-49-22-16-17-23-50(49)46-59/h10-48H,1-9H3
• InChIKey: WYWHLYBZNSEQGN-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.39
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

The IUPAC name of 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine (CID 162712140) is 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine.

What is the SMILES notation for 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

The canonical SMILES for 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccc(C(C)(C)C)cc4)c4ccc5ccccc5c4)c4oc5ccccc5c24)C3(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

The InChIKey is WYWHLYBZNSEQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H66N2O2/c1-74(2,3)51-33-40-56(41-34-51)78(57-42-35-52(36-43-57)75(4,5)6)64-47-62-70(68-60-28-18-20-30-66(60)80-72(64)68)71-63(77(62,54-24-12-10-13-25-54)55-26-14-11-15-27-55)48-65(73-69(71)61-29-19-21-31-67(61)81-73)79(58-44-37-53(38-45-58)76(7,8)9)59-39-32-49-22-16-17-23-50(49)46-59/h10-48H,1-9H3.

What are the key properties of 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine?

12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine has a molecular weight of 1051.39 g/mol, XLogP of 21.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N,12-N,18-N-tris(4-tert-butylphenyl)-18-N-naphthalen-2-yl-15,15-diphenyl-10,20-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaene-12,18-diamine is sourced from PubChem (CID 162712140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).