5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole

C46H30N4OS — CID 155365137

About 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole

5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 155365137) has the molecular formula C46H30N4OS and a molecular weight of 686.84 g/mol. Its IUPAC name is 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 155365137
• Molecular Formula: C46H30N4OS
• Molecular Weight: 686.84 g/mol
• Exact Mass: 686.21
• IUPAC Name: 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: C=C/C(=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2c(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cccc23)n1
• InChI: InChI=1S/C46H30N4OS/c1-3-5-14-28(4-2)44-47-45(29-15-7-6-8-16-29)49-46(48-44)30-23-24-31-33-19-13-21-38(42(33)51-39(31)27-30)50-36-20-11-9-18-35(36)41-37(50)26-25-34-32-17-10-12-22-40(32)52-43(34)41/h3-27H,2H2,1H3/b5-3-,28-14+
• InChIKey: LMKZQKDXQZIFOX-XVXCPZKJSA-N
• XLogP: 12.72
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.84
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole (CID 155365137) is 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole is C=C/C(=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2c(-n4c5ccccc5c5c6sc7ccccc7c6ccc54)cccc23)n1.

What is the InChIKey of 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is LMKZQKDXQZIFOX-XVXCPZKJSA-N. The full InChI is InChI=1S/C46H30N4OS/c1-3-5-14-28(4-2)44-47-45(29-15-7-6-8-16-29)49-46(48-44)30-23-24-31-33-19-13-21-38(42(33)51-39(31)27-30)50-36-20-11-9-18-35(36)41-37(50)26-25-34-32-17-10-12-22-40(32)52-43(34)41/h3-27H,2H2,1H3/b5-3-,28-14+.

What are the key properties of 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole?

5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 686.84 g/mol, XLogP of 12.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 155365137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).