(1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine

C46H34IN3 — CID 89083605

IUPAC(1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine
SMILESN/C=C\C=C(/CI)N(c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)c3c4ccccc4c4ccccc4c23)cc1)c1ccccn1
InChIInChI=1S/C46H34IN3/c47-31-36(18-13-28-48)50(43-23-11-12-29-49-43)35-26-24-34(25-27-35)44-41(32-14-3-1-4-15-32)30-42(33-16-5-2-6-17-33)45-39-21-9-7-19-37(39)38-20-8-10-22-40(38)46(44)45/h1-30H,31,48H2/b28-13-,36-18+
InChIKeyXRJSEBLAFZXKLJ-ABQZGAHISA-N
MW755.70 g/mol
LogP12.47
Rot. Bonds8

About (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine

(1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine (PubChem CID 89083605) has the molecular formula C46H34IN3 and a molecular weight of 755.70 g/mol. Its IUPAC name is (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name(1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine
PubChem CID89083605
Molecular FormulaC46H34IN3
Molecular Weight755.70 g/mol
Exact Mass755.18
IUPAC Name(1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine
SMILESN/C=C\C=C(/CI)N(c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)c3c4ccccc4c4ccccc4c23)cc1)c1ccccn1
InChIInChI=1S/C46H34IN3/c47-31-36(18-13-28-48)50(43-23-11-12-29-49-43)35-26-24-34(25-27-35)44-41(32-14-3-1-4-15-32)30-42(33-16-5-2-6-17-33)45-39-21-9-7-19-37(39)38-20-8-10-22-40(38)46(44)45/h1-30H,31,48H2/b28-13-,36-18+
InChIKeyXRJSEBLAFZXKLJ-ABQZGAHISA-N
XLogP12.47
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.70
LogP ≤ 512.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine with MolForge

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Related Compounds

N-(4-phenylphenyl)-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-2-amine
CID 59308877
N-pyridin-2-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59308863
N-naphthalen-2-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-2-amine
CID 59308408
N-perylen-3-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-2-amine
CID 59308579
2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene
CID 123450993
1,2,4-triphenyltriphenylene
CID 58820754
N-pyrazin-2-yl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59308886
N-phenyl-N-(5,6,8-triphenyltriphenylen-2-yl)pyrazin-2-amine
CID 59307875
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
CID 59308653
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3-phenyltriphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59307963
N-[4-(3,4-diphenyltriphenylen-1-yl)phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59308764
N-phenyl-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-3-amine
CID 59308571

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine?
The IUPAC name of (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine (CID 89083605) is (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine.
What is the SMILES notation for (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine?
The canonical SMILES for (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine is N/C=C\C=C(/CI)N(c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)c3c4ccccc4c4ccccc4c23)cc1)c1ccccn1.
What is the InChIKey of (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine?
The InChIKey is XRJSEBLAFZXKLJ-ABQZGAHISA-N. The full InChI is InChI=1S/C46H34IN3/c47-31-36(18-13-28-48)50(43-23-11-12-29-49-43)35-26-24-34(25-27-35)44-41(32-14-3-1-4-15-32)30-42(33-16-5-2-6-17-33)45-39-21-9-7-19-37(39)38-20-8-10-22-40(38)46(44)45/h1-30H,31,48H2/b28-13-,36-18+.
What are the key properties of (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine?
(1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine has a molecular weight of 755.70 g/mol, XLogP of 12.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-N-[4-(2,4-diphenyltriphenylen-1-yl)phenyl]-5-iodo-4-N-pyridin-2-ylpenta-1,3-diene-1,4-diamine is sourced from PubChem (CID 89083605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).