3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole

C75H45F6N7O2 — CID 163673362

IUPAC3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole
SMILESC#C/C(=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3cc(C(F)(F)F)c(-c4cccc5c6c(oc45)C=CCC6)cc3c3cc(-c4cccc5c4oc4ccccc45)c(C(F)(F)F)cc32)n1
InChIInChI=1S/C75H45F6N7O2/c1-3-5-21-43(4-2)68-82-71(46-26-13-8-14-27-46)87-73(86-68)54-37-36-47(72-84-69(44-22-9-6-10-23-44)83-70(85-72)45-24-11-7-12-25-45)38-61(54)88-62-41-59(74(76,77)78)55(52-32-19-30-50-48-28-15-17-34-64(48)89-66(50)52)39-57(62)58-40-56(60(42-63(58)88)75(79,80)81)53-33-20-31-51-49-29-16-18-35-65(49)90-67(51)53/h2-3,5-15,17-28,30-42H,16,29H2,1H3/b5-3-,43-21+
InChIKeyJEMPMMFZCPUAJB-BPWHKKKASA-N
MW1190.22 g/mol
LogP20.06
Rot. Bonds10

About 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole

3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole (PubChem CID 163673362) has the molecular formula C75H45F6N7O2 and a molecular weight of 1190.22 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole.

Molecular Properties

Compound Name3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole
PubChem CID163673362
Molecular FormulaC75H45F6N7O2
Molecular Weight1190.22 g/mol
Exact Mass1189.35
IUPAC Name3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole
SMILESC#C/C(=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3cc(C(F)(F)F)c(-c4cccc5c6c(oc45)C=CCC6)cc3c3cc(-c4cccc5c4oc4ccccc45)c(C(F)(F)F)cc32)n1
InChIInChI=1S/C75H45F6N7O2/c1-3-5-21-43(4-2)68-82-71(46-26-13-8-14-27-46)87-73(86-68)54-37-36-47(72-84-69(44-22-9-6-10-23-44)83-70(85-72)45-24-11-7-12-25-45)38-61(54)88-62-41-59(74(76,77)78)55(52-32-19-30-50-48-28-15-17-34-64(48)89-66(50)52)39-57(62)58-40-56(60(42-63(58)88)75(79,80)81)53-33-20-31-51-49-29-16-18-35-65(49)90-67(51)53/h2-3,5-15,17-28,30-42H,16,29H2,1H3/b5-3-,43-21+
InChIKeyJEMPMMFZCPUAJB-BPWHKKKASA-N
XLogP20.06
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.22
LogP ≤ 520.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole?
The IUPAC name of 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole (CID 163673362) is 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole.
What is the SMILES notation for 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole?
The canonical SMILES for 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole is C#C/C(=C\C=C/C)c1nc(-c2ccccc2)nc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-n2c3cc(C(F)(F)F)c(-c4cccc5c6c(oc45)C=CCC6)cc3c3cc(-c4cccc5c4oc4ccccc45)c(C(F)(F)F)cc32)n1.
What is the InChIKey of 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole?
The InChIKey is JEMPMMFZCPUAJB-BPWHKKKASA-N. The full InChI is InChI=1S/C75H45F6N7O2/c1-3-5-21-43(4-2)68-82-71(46-26-13-8-14-27-46)87-73(86-68)54-37-36-47(72-84-69(44-22-9-6-10-23-44)83-70(85-72)45-24-11-7-12-25-45)38-61(54)88-62-41-59(74(76,77)78)55(52-32-19-30-50-48-28-15-17-34-64(48)89-66(50)52)39-57(62)58-40-56(60(42-63(58)88)75(79,80)81)53-33-20-31-51-49-29-16-18-35-65(49)90-67(51)53/h2-3,5-15,17-28,30-42H,16,29H2,1H3/b5-3-,43-21+.
What are the key properties of 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole?
3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole has a molecular weight of 1190.22 g/mol, XLogP of 20.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-4-yl-6-(8,9-dihydrodibenzofuran-4-yl)-9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(3E,5Z)-hepta-3,5-dien-1-yn-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2,7-bis(trifluoromethyl)carbazole is sourced from PubChem (CID 163673362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).