ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine

C47H40N4S — CID 145382998

About ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine

ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine (PubChem CID 145382998) has the molecular formula C47H40N4S and a molecular weight of 692.93 g/mol. Its IUPAC name is ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
• PubChem CID: 145382998
• Molecular Formula: C47H40N4S
• Molecular Weight: 692.93 g/mol
• Exact Mass: 692.30
• IUPAC Name: ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine
• SMILES: C/C=C(\C=C/CC)c1nc(-c2ccccc2)cc(-c2cccc3sc4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4c23)n1.CC
• InChI: InChI=1S/C45H34N4S.C2H6/c1-3-5-16-30(4-2)44-46-39(33-21-13-8-14-22-33)29-40(49-44)35-23-15-24-42-43(35)36-27-34(25-26-41(36)50-42)45-47-37(31-17-9-6-10-18-31)28-38(48-45)32-19-11-7-12-20-32;1-2/h4-29H,3H2,1-2H3;1-2H3/b16-5-,30-4+
• InChIKey: ONSZYRTWLPBZDE-BUBHVUFTSA-N
• XLogP: 13.37
• TPSA: 51.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.93
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
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 ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?

The IUPAC name of ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine (CID 145382998) is ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine is C/C=C(\C=C/CC)c1nc(-c2ccccc2)cc(-c2cccc3sc4ccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)cc4c23)n1.CC.

What is the InChIKey of ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?

The InChIKey is ONSZYRTWLPBZDE-BUBHVUFTSA-N. The full InChI is InChI=1S/C45H34N4S.C2H6/c1-3-5-16-30(4-2)44-46-39(33-21-13-8-14-22-33)29-40(49-44)35-23-15-24-42-43(35)36-27-34(25-26-41(36)50-42)45-47-37(31-17-9-6-10-18-31)28-38(48-45)32-19-11-7-12-20-32;1-2/h4-29H,3H2,1-2H3;1-2H3/b16-5-,30-4+;.

What are the key properties of ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine?

ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 692.93 g/mol, XLogP of 13.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-[9-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]dibenzothiophen-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 145382998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).