[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite

C38H30ClN5S — CID 170049851

IUPAC[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite
SMILESC/C=C\C(=C/CC)c1cc(-c2ccncc2)cc(-c2cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)nc(SCl)n2)c1
InChIInChI=1S/C38H30ClN5S/c1-3-5-26(6-4-2)30-19-31(27-7-13-40-14-8-27)22-34(21-30)36-25-37(44-38(43-36)45-39)35-23-32(28-9-15-41-16-10-28)20-33(24-35)29-11-17-42-18-12-29/h3,5-25H,4H2,1-2H3/b5-3-,26-6+
InChIKeyBFNZNHSCUCFBEC-PHKIESPQSA-N
MW624.21 g/mol
LogP10.61
Rot. Bonds9

About [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite

[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite (PubChem CID 170049851) has the molecular formula C38H30ClN5S and a molecular weight of 624.21 g/mol. Its IUPAC name is [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite.

Molecular Properties

Compound Name[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite
PubChem CID170049851
Molecular FormulaC38H30ClN5S
Molecular Weight624.21 g/mol
Exact Mass623.19
IUPAC Name[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite
SMILESC/C=C\C(=C/CC)c1cc(-c2ccncc2)cc(-c2cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)nc(SCl)n2)c1
InChIInChI=1S/C38H30ClN5S/c1-3-5-26(6-4-2)30-19-31(27-7-13-40-14-8-27)22-34(21-30)36-25-37(44-38(43-36)45-39)35-23-32(28-9-15-41-16-10-28)20-33(24-35)29-11-17-42-18-12-29/h3,5-25H,4H2,1-2H3/b5-3-,26-6+
InChIKeyBFNZNHSCUCFBEC-PHKIESPQSA-N
XLogP10.61
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.21
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(1Z,3E)-3-[3-[6-(3,5-dipyridin-4-ylphenyl)-2-methylpyrimidin-4-yl]-5-pyridin-4-ylphenyl]penta-1,3-dienyl]methanimine
CID 126611550
acetylene;2-[(2E,4Z)-hexa-2,4-dien-3-yl]-4,6-dipyridin-4-ylpyridine
CID 144765722
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-6-[(2Z,4E)-hepta-2,4-dien-4-yl]-N-methylpyridin-4-amine
CID 144772412
ethane;2-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-4-(3-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine;propane
CID 145452765
2-(3,5-dipyridin-4-ylphenyl)-4,6-dinaphthalen-2-ylpyrimidine
CID 118582461
N-[(1Z,3E)-3-pyridin-4-ylhexa-1,3-dienyl]methanimine
CID 155030531
(1Z,3E)-3-(3-methyl-5-pyridin-4-ylphenyl)penta-1,3-dien-1-amine
CID 144902551
ethane;4-[4-(4-fluoranthen-2-ylphenyl)phenyl]-6-[4-[(2Z,4E)-hepta-2,4-dien-4-yl]phenyl]-2-phenylpyrimidine;5-(4-fluoranthen-2-ylphenyl)-2-pyridin-2-ylpyridine
CID 145210787
4-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]-5-pyridin-3-ylphenyl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]-2-methylpyrimidine
CID 175623082
5-[(2Z,4E)-hepta-2,4-dien-4-yl]pyridine-3-thiol
CID 166668173
2,4,6-tris(3,5-dipyridin-4-ylphenyl)-1,3,5-triazine
CID 102332851
2,4,6-tripyridin-4-ylpyrimidine
CID 46317152

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite?
The IUPAC name of [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite (CID 170049851) is [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite.
What is the SMILES notation for [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite?
The canonical SMILES for [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite is C/C=C\C(=C/CC)c1cc(-c2ccncc2)cc(-c2cc(-c3cc(-c4ccncc4)cc(-c4ccncc4)c3)nc(SCl)n2)c1.
What is the InChIKey of [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite?
The InChIKey is BFNZNHSCUCFBEC-PHKIESPQSA-N. The full InChI is InChI=1S/C38H30ClN5S/c1-3-5-26(6-4-2)30-19-31(27-7-13-40-14-8-27)22-34(21-30)36-25-37(44-38(43-36)45-39)35-23-32(28-9-15-41-16-10-28)20-33(24-35)29-11-17-42-18-12-29/h3,5-25H,4H2,1-2H3/b5-3-,26-6+.
What are the key properties of [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite?
[4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite has a molecular weight of 624.21 g/mol, XLogP of 10.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dipyridin-4-ylphenyl)-6-[3-[(2Z,4E)-hepta-2,4-dien-4-yl]-5-pyridin-4-ylphenyl]pyrimidin-2-yl] thiohypochlorite is sourced from PubChem (CID 170049851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).