9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole

C65H42N4O2S — CID 156643399

About 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole

9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 156643399) has the molecular formula C65H42N4O2S and a molecular weight of 943.14 g/mol. Its IUPAC name is 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 156643399
• Molecular Formula: C65H42N4O2S
• Molecular Weight: 943.14 g/mol
• Exact Mass: 942.30
• IUPAC Name: 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: C=C/C(c1nc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)n1)=c1\c(=C/C)oc2ccc(-c3ccc(-c4ccc5c6c(sc5c4)C=CCC=C6)c4oc5ccccc5c34)cc12
• InChI: InChI=1S/C65H42N4O2S/c1-3-44(65-67-63(39-18-7-5-8-19-39)66-64(68-65)42-20-17-21-43(36-42)69-53-26-14-11-22-47(53)48-23-12-15-27-54(48)69)60-52-37-40(31-35-57(52)70-55(60)4-2)45-33-34-46(62-61(45)51-25-13-16-28-56(51)71-62)41-30-32-50-49-24-9-6-10-29-58(49)72-59(50)38-41/h3-5,7-38H,1,6H2,2H3/b55-4+,60-44+
• InChIKey: LPYPTGCVFVNIHV-JDJGORCESA-N
• XLogP: 16.11
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.14
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 156643399) is 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is C=C/C(c1nc(-c2ccccc2)nc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)n1)=c1\c(=C/C)oc2ccc(-c3ccc(-c4ccc5c6c(sc5c4)C=CCC=C6)c4oc5ccccc5c34)cc12.

What is the InChIKey of 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is LPYPTGCVFVNIHV-JDJGORCESA-N. The full InChI is InChI=1S/C65H42N4O2S/c1-3-44(65-67-63(39-18-7-5-8-19-39)66-64(68-65)42-20-17-21-43(36-42)69-53-26-14-11-22-47(53)48-23-12-15-27-54(48)69)60-52-37-40(31-35-57(52)70-55(60)4-2)45-33-34-46(62-61(45)51-25-13-16-28-56(51)71-62)41-30-32-50-49-24-9-6-10-29-58(49)72-59(50)38-41/h3-5,7-38H,1,6H2,2H3/b55-4+,60-44+.

What are the key properties of 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 943.14 g/mol, XLogP of 16.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[(1E)-1-[(2E)-5-[4-(8H-cyclohepta[b][1]benzothiol-3-yl)dibenzofuran-1-yl]-2-ethylidene-1-benzofuran-3-ylidene]prop-2-enyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 156643399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).