(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine

C48H38N6 — CID 144568528

IUPAC(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine
SMILESC/C=C(\C=C/N)c1cc2c(cc1-c1ccncc1)c1cc(-c3ccncc3)c(C(/C=C\N)=C/C)cc1c1cc(-c3ccncc3)c(-c3ccncc3)cc21
InChIInChI=1S/C48H38N6/c1-3-31(5-15-49)37-25-43-45(27-39(37)33-7-17-51-18-8-33)46-28-40(34-9-19-52-20-10-34)38(32(4-2)6-16-50)26-44(46)48-30-42(36-13-23-54-24-14-36)41(29-47(43)48)35-11-21-53-22-12-35/h3-30H,49-50H2,1-2H3/b15-5-,16-6-,31-3+,32-4+
InChIKeyDEXYVLQUWQGFTF-AEZJTHRASA-N
MW698.87 g/mol
LogP11.15
Rot. Bonds8

About (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine

(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine (PubChem CID 144568528) has the molecular formula C48H38N6 and a molecular weight of 698.87 g/mol. Its IUPAC name is (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine
PubChem CID144568528
Molecular FormulaC48H38N6
Molecular Weight698.87 g/mol
Exact Mass698.32
IUPAC Name(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine
SMILESC/C=C(\C=C/N)c1cc2c(cc1-c1ccncc1)c1cc(-c3ccncc3)c(C(/C=C\N)=C/C)cc1c1cc(-c3ccncc3)c(-c3ccncc3)cc21
InChIInChI=1S/C48H38N6/c1-3-31(5-15-49)37-25-43-45(27-39(37)33-7-17-51-18-8-33)46-28-40(34-9-19-52-20-10-34)38(32(4-2)6-16-50)26-44(46)48-30-42(36-13-23-54-24-14-36)41(29-47(43)48)35-11-21-53-22-12-35/h3-30H,49-50H2,1-2H3/b15-5-,16-6-,31-3+,32-4+
InChIKeyDEXYVLQUWQGFTF-AEZJTHRASA-N
XLogP11.15
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine (CID 144568528) is (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine is C/C=C(\C=C/N)c1cc2c(cc1-c1ccncc1)c1cc(-c3ccncc3)c(C(/C=C\N)=C/C)cc1c1cc(-c3ccncc3)c(-c3ccncc3)cc21.
What is the InChIKey of (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine?
The InChIKey is DEXYVLQUWQGFTF-AEZJTHRASA-N. The full InChI is InChI=1S/C48H38N6/c1-3-31(5-15-49)37-25-43-45(27-39(37)33-7-17-51-18-8-33)46-28-40(34-9-19-52-20-10-34)38(32(4-2)6-16-50)26-44(46)48-30-42(36-13-23-54-24-14-36)41(29-47(43)48)35-11-21-53-22-12-35/h3-30H,49-50H2,1-2H3/b15-5-,16-6-,31-3+,32-4+.
What are the key properties of (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine?
(1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine has a molecular weight of 698.87 g/mol, XLogP of 11.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-3-[7-[(1Z,3E)-1-aminopenta-1,3-dien-3-yl]-3,6,10,11-tetrapyridin-4-yltriphenylen-2-yl]penta-1,3-dien-1-amine is sourced from PubChem (CID 144568528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).