18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine

C73H62N2O3 — CID 155458122

About 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine

18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine (PubChem CID 155458122) has the molecular formula C73H62N2O3 and a molecular weight of 1015.31 g/mol. Its IUPAC name is 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine.

Molecular Properties

• Compound Name: 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine
• PubChem CID: 155458122
• Molecular Formula: C73H62N2O3
• Molecular Weight: 1015.31 g/mol
• Exact Mass: 1014.48
• IUPAC Name: 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine
• SMILES: C=C/C=C(\c1oc2c(C(C)C)cccc2c1C)N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccc(N(c2ccccc2)c2cccc4c2oc2c(C(C)C)cccc24)cc1C3(C)C
• InChI: InChI=1S/C73H62N2O3/c1-11-23-59(67-44(6)51-31-20-29-49(42(2)3)68(51)77-67)74(45-24-14-12-15-25-45)47-37-39-55-58(41-47)73(9,10)66-64(55)71-63(56-28-18-19-35-61(56)76-71)62-54-38-36-48(40-57(54)72(7,8)65(62)66)75(46-26-16-13-17-27-46)60-34-22-33-53-52-32-21-30-50(43(4)5)69(52)78-70(53)60/h11-43H,1H2,2-10H3/b59-23+
• InChIKey: MXDFUQQZOLVIBP-BAQGCFQUSA-N
• XLogP: 21.23
• TPSA: 45.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.31
LogP ≤ 5	21.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine?

The IUPAC name of 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine (CID 155458122) is 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine.

What is the SMILES notation for 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine?

The canonical SMILES for 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine is C=C/C=C(\c1oc2c(C(C)C)cccc2c1C)N(c1ccccc1)c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccc(N(c2ccccc2)c2cccc4c2oc2c(C(C)C)cccc24)cc1C3(C)C.

What is the InChIKey of 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine?

The InChIKey is MXDFUQQZOLVIBP-BAQGCFQUSA-N. The full InChI is InChI=1S/C73H62N2O3/c1-11-23-59(67-44(6)51-31-20-29-49(42(2)3)68(51)77-67)74(45-24-14-12-15-25-45)47-37-39-55-58(41-47)73(9,10)66-64(55)71-63(56-28-18-19-35-61(56)76-71)62-54-38-36-48(40-57(54)72(7,8)65(62)66)75(46-26-16-13-17-27-46)60-34-22-33-53-52-32-21-30-50(43(4)5)69(52)78-70(53)60/h11-43H,1H2,2-10H3/b59-23+.

What are the key properties of 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine?

18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine has a molecular weight of 1015.31 g/mol, XLogP of 21.23, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18,21,21-tetramethyl-15-N-[(1E)-1-(3-methyl-7-propan-2-yl-1-benzofuran-2-yl)buta-1,3-dienyl]-15-N,24-N-diphenyl-24-N-(6-propan-2-yldibenzofuran-4-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22(27),23,25-dodecaene-15,24-diamine is sourced from PubChem (CID 155458122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).