2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane

C68H60N8 — CID 145386825

IUPAC2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane
SMILESC=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3ccc(N(C(/C=C\C)=C/C)c4ccc5nn(-c6ccc(C7=CCCC=C7)cc6)nc5c4)cc3)cc2)cc1)c1ccc2nn(-c3ccc(-c4ccccc4)cc3)nc2c1.CC
InChIInChI=1S/C66H54N8.C2H6/c1-5-15-55(7-3)71(61-41-43-63-65(45-61)69-73(67-63)59-37-29-51(30-38-59)47-17-11-9-12-18-47)57-33-25-53(26-34-57)49-21-23-50(24-22-49)54-27-35-58(36-28-54)72(56(8-4)16-6-2)62-42-44-64-66(46-62)70-74(68-64)60-39-31-52(32-40-60)48-19-13-10-14-20-48;1-2/h5-9,11-13,15-46H,1,3,10,14H2,2,4H3;1-2H3/b16-6-,55-15+,56-8+;
InChIKeyJNDLSMUPQBOJPY-JDJAMSMTSA-N
MW989.28 g/mol
LogP17.93
Rot. Bonds15

About 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane

2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane (PubChem CID 145386825) has the molecular formula C68H60N8 and a molecular weight of 989.28 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane.

Molecular Properties

Compound Name2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane
PubChem CID145386825
Molecular FormulaC68H60N8
Molecular Weight989.28 g/mol
Exact Mass988.49
IUPAC Name2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane
SMILESC=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3ccc(N(C(/C=C\C)=C/C)c4ccc5nn(-c6ccc(C7=CCCC=C7)cc6)nc5c4)cc3)cc2)cc1)c1ccc2nn(-c3ccc(-c4ccccc4)cc3)nc2c1.CC
InChIInChI=1S/C66H54N8.C2H6/c1-5-15-55(7-3)71(61-41-43-63-65(45-61)69-73(67-63)59-37-29-51(30-38-59)47-17-11-9-12-18-47)57-33-25-53(26-34-57)49-21-23-50(24-22-49)54-27-35-58(36-28-54)72(56(8-4)16-6-2)62-42-44-64-66(46-62)70-74(68-64)60-39-31-52(32-40-60)48-19-13-10-14-20-48;1-2/h5-9,11-13,15-46H,1,3,10,14H2,2,4H3;1-2H3/b16-6-,55-15+,56-8+;
InChIKeyJNDLSMUPQBOJPY-JDJAMSMTSA-N
XLogP17.93
TPSA67.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.28
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane?
The IUPAC name of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane (CID 145386825) is 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane.
What is the SMILES notation for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane?
The canonical SMILES for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane is C=C/C=C(\C=C)N(c1ccc(-c2ccc(-c3ccc(N(C(/C=C\C)=C/C)c4ccc5nn(-c6ccc(C7=CCCC=C7)cc6)nc5c4)cc3)cc2)cc1)c1ccc2nn(-c3ccc(-c4ccccc4)cc3)nc2c1.CC.
What is the InChIKey of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane?
The InChIKey is JNDLSMUPQBOJPY-JDJAMSMTSA-N. The full InChI is InChI=1S/C66H54N8.C2H6/c1-5-15-55(7-3)71(61-41-43-63-65(45-61)69-73(67-63)59-37-29-51(30-38-59)47-17-11-9-12-18-47)57-33-25-53(26-34-57)49-21-23-50(24-22-49)54-27-35-58(36-28-54)72(56(8-4)16-6-2)62-42-44-64-66(46-62)70-74(68-64)60-39-31-52(32-40-60)48-19-13-10-14-20-48;1-2/h5-9,11-13,15-46H,1,3,10,14H2,2,4H3;1-2H3/b16-6-,55-15+,56-8+;.
What are the key properties of 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane?
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane has a molecular weight of 989.28 g/mol, XLogP of 17.93, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-N-[4-[4-[4-[[(3E)-hexa-1,3,5-trien-3-yl]-[2-(4-phenylphenyl)benzotriazol-5-yl]amino]phenyl]phenyl]phenyl]benzotriazol-5-amine;ethane is sourced from PubChem (CID 145386825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).