2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile

C65H77N3S2 — CID 139213211

About 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile

2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile (PubChem CID 139213211) has the molecular formula C65H77N3S2 and a molecular weight of 964.49 g/mol. Its IUPAC name is 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile
• PubChem CID: 139213211
• Molecular Formula: C65H77N3S2
• Molecular Weight: 964.49 g/mol
• Exact Mass: 963.56
• IUPAC Name: 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile
• SMILES: CCCCCCCCC(CCCCCCCC)n1c2ccccc2c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(=C(C#N)C#N)c4cc(-c6sccc6CCCCCC)ccc4-5)s3)cc21
• InChI: InChI=1S/C65H77N3S2/c1-5-9-13-17-19-23-29-53(30-24-20-18-14-10-6-2)68-60-32-26-25-31-56(60)57-38-33-48(43-61(57)68)62-44-49(28-22-16-12-8-4)65(70-62)51-35-37-55-54-36-34-50(64-47(39-40-69-64)27-21-15-11-7-3)41-58(54)63(59(55)42-51)52(45-66)46-67/h25-26,31-44,53H,5-24,27-30H2,1-4H3
• InChIKey: BEJQWPUMXHGDEH-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 52.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.49
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile (CID 139213211) is 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile is CCCCCCCCC(CCCCCCCC)n1c2ccccc2c2ccc(-c3cc(CCCCCC)c(-c4ccc5c(c4)C(=C(C#N)C#N)c4cc(-c6sccc6CCCCCC)ccc4-5)s3)cc21.

What is the InChIKey of 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile?

The InChIKey is BEJQWPUMXHGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H77N3S2/c1-5-9-13-17-19-23-29-53(30-24-20-18-14-10-6-2)68-60-32-26-25-31-56(60)57-38-33-48(43-61(57)68)62-44-49(28-22-16-12-8-4)65(70-62)51-35-37-55-54-36-34-50(64-47(39-40-69-64)27-21-15-11-7-3)41-58(54)63(59(55)42-51)52(45-66)46-67/h25-26,31-44,53H,5-24,27-30H2,1-4H3.

What are the key properties of 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile?

2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile has a molecular weight of 964.49 g/mol, XLogP of 21.04, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5-(9-heptadecan-9-ylcarbazol-2-yl)-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 139213211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).