(E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine

C65H59N3 — CID 144969256

IUPAC(E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine
SMILESC=C/C(=C\C=C/C)c1ccc(C(/C=C(\C)c2ccc(C(/C=C\C)=C/C)cc2)NC(C#CC)c2ccc(-c3nc(-c4ccccc4C)c(C)c(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C65H59N3/c1-9-14-24-48(13-5)51-34-36-53(37-35-51)62(42-45(7)49-30-32-50(33-31-49)47(12-4)21-10-2)66-61(22-11-3)52-38-40-54(41-39-52)65-67-63(56-26-17-15-23-44(56)6)46(8)64(68-65)60-43-55-25-16-18-27-57(55)58-28-19-20-29-59(58)60/h9-10,12-21,23-43,61-62,66H,5H2,1-4,6-8H3/b14-9-,21-10-,45-42+,47-12+,48-24+
InChIKeyBTAOMADBVZLNNM-JIEBOSSZSA-N
MW882.21 g/mol
LogP17.02
Rot. Bonds14

About (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine

(E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine (PubChem CID 144969256) has the molecular formula C65H59N3 and a molecular weight of 882.21 g/mol. Its IUPAC name is (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine
PubChem CID144969256
Molecular FormulaC65H59N3
Molecular Weight882.21 g/mol
Exact Mass881.47
IUPAC Name(E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine
SMILESC=C/C(=C\C=C/C)c1ccc(C(/C=C(\C)c2ccc(C(/C=C\C)=C/C)cc2)NC(C#CC)c2ccc(-c3nc(-c4ccccc4C)c(C)c(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1
InChIInChI=1S/C65H59N3/c1-9-14-24-48(13-5)51-34-36-53(37-35-51)62(42-45(7)49-30-32-50(33-31-49)47(12-4)21-10-2)66-61(22-11-3)52-38-40-54(41-39-52)65-67-63(56-26-17-15-23-44(56)6)46(8)64(68-65)60-43-55-25-16-18-27-57(55)58-28-19-20-29-59(58)60/h9-10,12-21,23-43,61-62,66H,5H2,1-4,6-8H3/b14-9-,21-10-,45-42+,47-12+,48-24+
InChIKeyBTAOMADBVZLNNM-JIEBOSSZSA-N
XLogP17.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.21
LogP ≤ 517.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine?
The IUPAC name of (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine (CID 144969256) is (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine.
What is the SMILES notation for (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine?
The canonical SMILES for (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine is C=C/C(=C\C=C/C)c1ccc(C(/C=C(\C)c2ccc(C(/C=C\C)=C/C)cc2)NC(C#CC)c2ccc(-c3nc(-c4ccccc4C)c(C)c(-c4cc5ccccc5c5ccccc45)n3)cc2)cc1.
What is the InChIKey of (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine?
The InChIKey is BTAOMADBVZLNNM-JIEBOSSZSA-N. The full InChI is InChI=1S/C65H59N3/c1-9-14-24-48(13-5)51-34-36-53(37-35-51)62(42-45(7)49-30-32-50(33-31-49)47(12-4)21-10-2)66-61(22-11-3)52-38-40-54(41-39-52)65-67-63(56-26-17-15-23-44(56)6)46(8)64(68-65)60-43-55-25-16-18-27-57(55)58-28-19-20-29-59(58)60/h9-10,12-21,23-43,61-62,66H,5H2,1-4,6-8H3/b14-9-,21-10-,45-42+,47-12+,48-24+.
What are the key properties of (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine?
(E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine has a molecular weight of 882.21 g/mol, XLogP of 17.02, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]phenyl]-3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-N-[1-[4-[5-methyl-4-(2-methylphenyl)-6-phenanthren-9-ylpyrimidin-2-yl]phenyl]but-2-ynyl]but-2-en-1-amine is sourced from PubChem (CID 144969256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).