(1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine

C50H36N4S — CID 142453273

About (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine

(1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine (PubChem CID 142453273) has the molecular formula C50H36N4S and a molecular weight of 724.93 g/mol. Its IUPAC name is (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine.

Molecular Properties

• Compound Name: (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine
• PubChem CID: 142453273
• Molecular Formula: C50H36N4S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.27
• IUPAC Name: (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine
• SMILES: N/C(=C\C=C(/N)c1ccc(-c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2sc2ccccc23)cc1)c1ccccc1
• InChI: InChI=1S/C50H36N4S/c51-43(34-12-4-1-5-13-34)30-31-44(52)35-22-26-38(27-23-35)48-40(28-29-42-41-18-10-11-19-47(41)55-49(42)48)33-20-24-37(25-21-33)46-32-45(36-14-6-2-7-15-36)53-50(54-46)39-16-8-3-9-17-39/h1-32H,51-52H2/b43-30-,44-31-
• InChIKey: LRIOGOFVCSVHRO-HKWZYNDUSA-N
• XLogP: 12.48
• TPSA: 77.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine?

The IUPAC name of (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine (CID 142453273) is (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine.

What is the SMILES notation for (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine?

The canonical SMILES for (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine is N/C(=C\C=C(/N)c1ccc(-c2c(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)ccc3c2sc2ccccc23)cc1)c1ccccc1.

What is the InChIKey of (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine?

The InChIKey is LRIOGOFVCSVHRO-HKWZYNDUSA-N. The full InChI is InChI=1S/C50H36N4S/c51-43(34-12-4-1-5-13-34)30-31-44(52)35-22-26-38(27-23-35)48-40(28-29-42-41-18-10-11-19-47(41)55-49(42)48)33-20-24-37(25-21-33)46-32-45(36-14-6-2-7-15-36)53-50(54-46)39-16-8-3-9-17-39/h1-32H,51-52H2/b43-30-,44-31-.

What are the key properties of (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine?

(1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine has a molecular weight of 724.93 g/mol, XLogP of 12.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine is sourced from PubChem (CID 142453273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).