15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

C97H77N3O4 — CID 163583264

About 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (PubChem CID 163583264) has the molecular formula C97H77N3O4 and a molecular weight of 1348.70 g/mol. Its IUPAC name is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

Molecular Properties

• Compound Name: 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• PubChem CID: 163583264
• Molecular Formula: C97H77N3O4
• Molecular Weight: 1348.70 g/mol
• Exact Mass: 1347.59
• IUPAC Name: 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3cccc5c3oc3ccccc35)c3oc5ccccc5c43)cc2)cc1
• InChI: InChI=1S/C97H77N3O4/c1-94(2,3)60-42-44-63(45-43-60)97(64-50-56-69(57-51-64)98(67-52-46-61(47-53-67)95(4,5)6)68-54-48-62(49-55-68)96(7,8)9)76-59-81(100(66-28-14-11-15-29-66)79-37-25-35-73-71-31-17-21-39-83(71)102-91(73)79)92-87(75-33-19-23-41-85(75)103-92)88(76)89-77(97)58-80(86-74-32-18-22-40-84(74)104-93(86)89)99(65-26-12-10-13-27-65)78-36-24-34-72-70-30-16-20-38-82(70)101-90(72)78/h10-59H,1-9H3
• InChIKey: WKYRMZATLQEHLR-UHFFFAOYSA-N
• XLogP: 27.95
• TPSA: 62.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1348.70
LogP ≤ 5	27.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The IUPAC name of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine (CID 163583264) is 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine.

What is the SMILES notation for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The canonical SMILES for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5cccc6c5oc5ccccc56)c5c(oc6ccccc65)c4-c4c3cc(N(c3ccccc3)c3cccc5c3oc3ccccc35)c3oc5ccccc5c43)cc2)cc1.

What is the InChIKey of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

The InChIKey is WKYRMZATLQEHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H77N3O4/c1-94(2,3)60-42-44-63(45-43-60)97(64-50-56-69(57-51-64)98(67-52-46-61(47-53-67)95(4,5)6)68-54-48-62(49-55-68)96(7,8)9)76-59-81(100(66-28-14-11-15-29-66)79-37-25-35-73-71-31-17-21-39-83(71)102-91(73)79)92-87(75-33-19-23-41-85(75)103-92)88(76)89-77(97)58-80(86-74-32-18-22-40-84(74)104-93(86)89)99(65-26-12-10-13-27-65)78-36-24-34-72-70-30-16-20-38-82(70)101-90(72)78/h10-59H,1-9H3.

What are the key properties of 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine?

15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine has a molecular weight of 1348.70 g/mol, XLogP of 27.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]-15-(4-tert-butylphenyl)-12-N,18-N-di(dibenzofuran-4-yl)-12-N,18-N-diphenyl-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-12,18-diamine is sourced from PubChem (CID 163583264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).