2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine

C62H55N5 — CID 143250772

IUPAC2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine
SMILESC/C=C\C(=C/Cc1cccc(-c2cccc(-c3cc(N)ccc3NC)c2)c1)c1cc(-c2ccccc2)cc(-c2cccc(-c3cccc(-c4cccc(-c5cc(NC)ccc5NC)c4)c3)c2)n1
InChIInChI=1S/C62H55N5/c1-5-14-44(28-27-42-15-9-18-45(33-42)48-21-11-24-51(35-48)57-40-55(63)29-31-59(57)65-3)61-38-54(43-16-7-6-8-17-43)39-62(67-61)53-26-13-23-50(37-53)47-20-10-19-46(34-47)49-22-12-25-52(36-49)58-41-56(64-2)30-32-60(58)66-4/h5-26,28-41,64-66H,27,63H2,1-4H3/b14-5-,44-28+
InChIKeyUYTBWEBLLVUVGX-XNMFMFTASA-N
MW870.16 g/mol
LogP15.66
Rot. Bonds14

About 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine

2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 143250772) has the molecular formula C62H55N5 and a molecular weight of 870.16 g/mol. Its IUPAC name is 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine
PubChem CID143250772
Molecular FormulaC62H55N5
Molecular Weight870.16 g/mol
Exact Mass869.45
IUPAC Name2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine
SMILESC/C=C\C(=C/Cc1cccc(-c2cccc(-c3cc(N)ccc3NC)c2)c1)c1cc(-c2ccccc2)cc(-c2cccc(-c3cccc(-c4cccc(-c5cc(NC)ccc5NC)c4)c3)c2)n1
InChIInChI=1S/C62H55N5/c1-5-14-44(28-27-42-15-9-18-45(33-42)48-21-11-24-51(35-48)57-40-55(63)29-31-59(57)65-3)61-38-54(43-16-7-6-8-17-43)39-62(67-61)53-26-13-23-50(37-53)47-20-10-19-46(34-47)49-22-12-25-52(36-49)58-41-56(64-2)30-32-60(58)66-4/h5-26,28-41,64-66H,27,63H2,1-4H3/b14-5-,44-28+
InChIKeyUYTBWEBLLVUVGX-XNMFMFTASA-N
XLogP15.66
TPSA75.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.16
LogP ≤ 515.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine (CID 143250772) is 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine is C/C=C\C(=C/Cc1cccc(-c2cccc(-c3cc(N)ccc3NC)c2)c1)c1cc(-c2ccccc2)cc(-c2cccc(-c3cccc(-c4cccc(-c5cc(NC)ccc5NC)c4)c3)c2)n1.
What is the InChIKey of 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is UYTBWEBLLVUVGX-XNMFMFTASA-N. The full InChI is InChI=1S/C62H55N5/c1-5-14-44(28-27-42-15-9-18-45(33-42)48-21-11-24-51(35-48)57-40-55(63)29-31-59(57)65-3)61-38-54(43-16-7-6-8-17-43)39-62(67-61)53-26-13-23-50(37-53)47-20-10-19-46(34-47)49-22-12-25-52(36-49)58-41-56(64-2)30-32-60(58)66-4/h5-26,28-41,64-66H,27,63H2,1-4H3/b14-5-,44-28+.
What are the key properties of 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine?
2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 870.16 g/mol, XLogP of 15.66, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(2E,4Z)-3-[6-[3-[3-[3-[2,5-bis(methylamino)phenyl]phenyl]phenyl]phenyl]-4-phenyl-2-pyridinyl]hexa-2,4-dienyl]phenyl]phenyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 143250772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).