4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene

C62H77N2O2+ — CID 169131109

IUPAC4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene
SMILESCC(C)(C)C1=C/C(=C\C=C2/CCCC(/C=C/C3=c4cc5c6c(c4OC(C(C)(C)C)=C3)CCC[N+]=6CCC5)=C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc3c4c(c2O1)CCCN4CCC3
InChIInChI=1S/C62H77N2O2/c1-59(2,3)46-32-45(33-47(38-46)60(4,5)6)54-39(24-26-41-36-52(61(7,8)9)65-57-48-22-16-30-63-28-14-20-43(55(48)63)34-50(41)57)18-13-19-40(54)25-27-42-37-53(62(10,11)12)66-58-49-23-17-31-64-29-15-21-44(56(49)64)35-51(42)58/h24-27,32-38H,13-23,28-31H2,1-12H3/q+1
InChIKeyGNPHNEDGZCFOQP-UHFFFAOYSA-N
MW882.31 g/mol
LogP13.36
Rot. Bonds4

About 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene

4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene (PubChem CID 169131109) has the molecular formula C62H77N2O2+ and a molecular weight of 882.31 g/mol. Its IUPAC name is 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene.

Molecular Properties

Compound Name4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene
PubChem CID169131109
Molecular FormulaC62H77N2O2+
Molecular Weight882.31 g/mol
Exact Mass881.60
IUPAC Name4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene
SMILESCC(C)(C)C1=C/C(=C\C=C2/CCCC(/C=C/C3=c4cc5c6c(c4OC(C(C)(C)C)=C3)CCC[N+]=6CCC5)=C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc3c4c(c2O1)CCCN4CCC3
InChIInChI=1S/C62H77N2O2/c1-59(2,3)46-32-45(33-47(38-46)60(4,5)6)54-39(24-26-41-36-52(61(7,8)9)65-57-48-22-16-30-63-28-14-20-43(55(48)63)34-50(41)57)18-13-19-40(54)25-27-42-37-53(62(10,11)12)66-58-49-23-17-31-64-29-15-21-44(56(49)64)35-51(42)58/h24-27,32-38H,13-23,28-31H2,1-12H3/q+1
InChIKeyGNPHNEDGZCFOQP-UHFFFAOYSA-N
XLogP13.36
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.31
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene?
The IUPAC name of 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene (CID 169131109) is 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene.
What is the SMILES notation for 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene?
The canonical SMILES for 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene is CC(C)(C)C1=C/C(=C\C=C2/CCCC(/C=C/C3=c4cc5c6c(c4OC(C(C)(C)C)=C3)CCC[N+]=6CCC5)=C2c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc3c4c(c2O1)CCCN4CCC3.
What is the InChIKey of 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene?
The InChIKey is GNPHNEDGZCFOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H77N2O2/c1-59(2,3)46-32-45(33-47(38-46)60(4,5)6)54-39(24-26-41-36-52(61(7,8)9)65-57-48-22-16-30-63-28-14-20-43(55(48)63)34-50(41)57)18-13-19-40(54)25-27-42-37-53(62(10,11)12)66-58-49-23-17-31-64-29-15-21-44(56(49)64)35-51(42)58/h24-27,32-38H,13-23,28-31H2,1-12H3/q+1.
What are the key properties of 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene?
4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene has a molecular weight of 882.31 g/mol, XLogP of 13.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-[(E)-2-[(3E)-3-[(2E)-2-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)ethylidene]-2-(3,5-ditert-butylphenyl)cyclohexen-1-yl]ethenyl]-3-oxa-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1,4,6,8,13(17)-pentaene is sourced from PubChem (CID 169131109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).