ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine

C56H70N6 — CID 143239971

IUPACethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine
SMILESC/C=C\C=C/C(C)c1cc(NC)cc(-c2ccc(-c3cc(-c4ccc(-c5cc(NC)cc(C(/C=C\CC)=C/C)c5)cc4)nc(-c4cccc(NC)c4)n3)cc2)c1.CC.CC.CN
InChIInChI=1S/C51H53N5.2C2H6.CH5N/c1-8-11-13-15-35(4)42-27-44(32-47(30-42)53-6)37-19-23-39(24-20-37)49-34-50(56-51(55-49)41-17-14-18-46(29-41)52-5)40-25-21-38(22-26-40)45-28-43(31-48(33-45)54-7)36(10-3)16-12-9-2;3*1-2/h8,10-35,52-54H,9H2,1-7H3;2*1-2H3;2H2,1H3/b11-8-,15-13-,16-12-,36-10+;;;
InChIKeyPWOZYGMQWCCIBZ-JWEQAJOWSA-N
MW827.22 g/mol
LogP15.17
Rot. Bonds14

About ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine

ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine (PubChem CID 143239971) has the molecular formula C56H70N6 and a molecular weight of 827.22 g/mol. Its IUPAC name is ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine.

Molecular Properties

Compound Nameethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine
PubChem CID143239971
Molecular FormulaC56H70N6
Molecular Weight827.22 g/mol
Exact Mass826.57
IUPAC Nameethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine
SMILESC/C=C\C=C/C(C)c1cc(NC)cc(-c2ccc(-c3cc(-c4ccc(-c5cc(NC)cc(C(/C=C\CC)=C/C)c5)cc4)nc(-c4cccc(NC)c4)n3)cc2)c1.CC.CC.CN
InChIInChI=1S/C51H53N5.2C2H6.CH5N/c1-8-11-13-15-35(4)42-27-44(32-47(30-42)53-6)37-19-23-39(24-20-37)49-34-50(56-51(55-49)41-17-14-18-46(29-41)52-5)40-25-21-38(22-26-40)45-28-43(31-48(33-45)54-7)36(10-3)16-12-9-2;3*1-2/h8,10-35,52-54H,9H2,1-7H3;2*1-2H3;2H2,1H3/b11-8-,15-13-,16-12-,36-10+;;;
InChIKeyPWOZYGMQWCCIBZ-JWEQAJOWSA-N
XLogP15.17
TPSA87.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.22
LogP ≤ 515.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine?
The IUPAC name of ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine (CID 143239971) is ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine.
What is the SMILES notation for ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine?
The canonical SMILES for ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine is C/C=C\C=C/C(C)c1cc(NC)cc(-c2ccc(-c3cc(-c4ccc(-c5cc(NC)cc(C(/C=C\CC)=C/C)c5)cc4)nc(-c4cccc(NC)c4)n3)cc2)c1.CC.CC.CN.
What is the InChIKey of ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine?
The InChIKey is PWOZYGMQWCCIBZ-JWEQAJOWSA-N. The full InChI is InChI=1S/C51H53N5.2C2H6.CH5N/c1-8-11-13-15-35(4)42-27-44(32-47(30-42)53-6)37-19-23-39(24-20-37)49-34-50(56-51(55-49)41-17-14-18-46(29-41)52-5)40-25-21-38(22-26-40)45-28-43(31-48(33-45)54-7)36(10-3)16-12-9-2;3*1-2/h8,10-35,52-54H,9H2,1-7H3;2*1-2H3;2H2,1H3/b11-8-,15-13-,16-12-,36-10+;;;.
What are the key properties of ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine?
ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine has a molecular weight of 827.22 g/mol, XLogP of 15.17, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3Z,5Z)-hepta-3,5-dien-2-yl]-5-[4-[6-[4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-(methylamino)phenyl]phenyl]-2-[3-(methylamino)phenyl]pyrimidin-4-yl]phenyl]-N-methylaniline;methanamine is sourced from PubChem (CID 143239971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).