[4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate

C64H60N6O4 — CID 126593983

IUPAC[4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate
SMILESC#C/C=C\C(=C/C)n1c(-c2ccc(C(C)(C)C)cc2)nc2c1c1nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(OC(=O)C=C)cc3)c1c1nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(OC(=O)C=C)cc3)c21
InChIInChI=1S/C64H60N6O4/c1-14-18-19-46(15-2)68-56-53(65-59(68)40-20-26-43(27-21-40)62(5,6)7)57-55(67-61(42-24-30-45(31-25-42)64(11,12)13)69(57)47-32-36-49(37-33-47)73-51(71)16-3)58-54(56)66-60(41-22-28-44(29-23-41)63(8,9)10)70(58)48-34-38-50(39-35-48)74-52(72)17-4/h1,15-39H,3-4H2,2,5-13H3/b19-18-,46-15+
InChIKeyMBRCTMNOFZNLER-SUARPRAWSA-N
MW977.22 g/mol
LogP14.84
Rot. Bonds11

About [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate

[4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate (PubChem CID 126593983) has the molecular formula C64H60N6O4 and a molecular weight of 977.22 g/mol. Its IUPAC name is [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate
PubChem CID126593983
Molecular FormulaC64H60N6O4
Molecular Weight977.22 g/mol
Exact Mass976.47
IUPAC Name[4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate
SMILESC#C/C=C\C(=C/C)n1c(-c2ccc(C(C)(C)C)cc2)nc2c1c1nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(OC(=O)C=C)cc3)c1c1nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(OC(=O)C=C)cc3)c21
InChIInChI=1S/C64H60N6O4/c1-14-18-19-46(15-2)68-56-53(65-59(68)40-20-26-43(27-21-40)62(5,6)7)57-55(67-61(42-24-30-45(31-25-42)64(11,12)13)69(57)47-32-36-49(37-33-47)73-51(71)16-3)58-54(56)66-60(41-22-28-44(29-23-41)63(8,9)10)70(58)48-34-38-50(39-35-48)74-52(72)17-4/h1,15-39H,3-4H2,2,5-13H3/b19-18-,46-15+
InChIKeyMBRCTMNOFZNLER-SUARPRAWSA-N
XLogP14.84
TPSA106.06 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.22
LogP ≤ 514.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate (CID 126593983) is [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate is C#C/C=C\C(=C/C)n1c(-c2ccc(C(C)(C)C)cc2)nc2c1c1nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(OC(=O)C=C)cc3)c1c1nc(-c3ccc(C(C)(C)C)cc3)n(-c3ccc(OC(=O)C=C)cc3)c21.
What is the InChIKey of [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?
The InChIKey is MBRCTMNOFZNLER-SUARPRAWSA-N. The full InChI is InChI=1S/C64H60N6O4/c1-14-18-19-46(15-2)68-56-53(65-59(68)40-20-26-43(27-21-40)62(5,6)7)57-55(67-61(42-24-30-45(31-25-42)64(11,12)13)69(57)47-32-36-49(37-33-47)73-51(71)16-3)58-54(56)66-60(41-22-28-44(29-23-41)63(8,9)10)70(58)48-34-38-50(39-35-48)74-52(72)17-4/h1,15-39H,3-4H2,2,5-13H3/b19-18-,46-15+.
What are the key properties of [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?
[4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate has a molecular weight of 977.22 g/mol, XLogP of 14.84, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,9,14-tris(4-tert-butylphenyl)-8-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]-13-(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 126593983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).