16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene

C77H56N4O — CID 171460210

About 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene

16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene (PubChem CID 171460210) has the molecular formula C77H56N4O and a molecular weight of 1053.32 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
• PubChem CID: 171460210
• Molecular Formula: C77H56N4O
• Molecular Weight: 1053.32 g/mol
• Exact Mass: 1052.45
• IUPAC Name: 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene
• SMILES: CC(C)(C)c1ccc(-c2cnc3c(c2)c2ccccc2c2ccccc2c2cccc4c5ccc(Oc6ccc7c(c6)N6CN(c8c(C9=CC=CCC=C9)cccc8-c8ccccc8)c8cccc(c86)-c6ccccc6-7)cc5n3c24)cc1
• InChI: InChI=1S/C77H56N4O/c1-77(2,3)53-38-36-49(37-39-53)52-44-69-63-29-16-12-25-59(63)58-24-11-14-27-61(58)66-32-18-33-68-65-43-41-55(46-72(65)81(74(66)68)76(69)78-47-52)82-54-40-42-64-60-26-13-15-28-62(60)67-34-19-35-70-75(67)80(71(64)45-54)48-79(70)73-56(50-20-7-4-5-8-21-50)30-17-31-57(73)51-22-9-6-10-23-51/h4,6-47H,5,48H2,1-3H3
• InChIKey: JWIWJHIMZLIDTN-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 33.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1053.32
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

The IUPAC name of 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene (CID 171460210) is 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene.

What is the SMILES notation for 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

The canonical SMILES for 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene is CC(C)(C)c1ccc(-c2cnc3c(c2)c2ccccc2c2ccccc2c2cccc4c5ccc(Oc6ccc7c(c6)N6CN(c8c(C9=CC=CCC=C9)cccc8-c8ccccc8)c8cccc(c86)-c6ccccc6-7)cc5n3c24)cc1.

What is the InChIKey of 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

The InChIKey is JWIWJHIMZLIDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H56N4O/c1-77(2,3)53-38-36-49(37-39-53)52-44-69-63-29-16-12-25-59(63)58-24-11-14-27-61(58)66-32-18-33-68-65-43-41-55(46-72(65)81(74(66)68)76(69)78-47-52)82-54-40-42-64-60-26-13-15-28-62(60)67-34-19-35-70-75(67)80(71(64)45-54)48-79(70)73-56(50-20-7-4-5-8-21-50)30-17-31-57(73)51-22-9-6-10-23-51/h4,6-47H,5,48H2,1-3H3.

What are the key properties of 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene?

16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene has a molecular weight of 1053.32 g/mol, XLogP of 20.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butylphenyl)-23-[[16-(2-cyclohepta-1,3,6-trien-1-yl-6-phenylphenyl)-14,16-diazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8(13),9,11,17,19-nonaen-11-yl]oxy]-18,20-diazaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14(19),15,17,21(26),22,24,27,29-pentadecaene is sourced from PubChem (CID 171460210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).