12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

C58H36N4O — CID 166875120

IUPAC12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESC1=CCC(c2nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)cc3)nc(-c3ccc4oc5ccccc5c4c3)n2)C=C1
InChIInChI=1S/C58H36N4O/c1-2-14-35(15-3-1)55-59-56(61-57(60-55)37-28-33-52-45(34-37)42-19-8-13-25-51(42)63-52)36-26-29-38(30-27-36)62-50-24-12-7-18-41(50)43-31-32-49-53(54(43)62)44-20-6-11-23-48(44)58(49)46-21-9-4-16-39(46)40-17-5-10-22-47(40)58/h1-14,16-35H,15H2
InChIKeyJQUROEFBVKFWPL-UHFFFAOYSA-N
MW804.95 g/mol
LogP14.15
Rot. Bonds4

About 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]

12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (PubChem CID 166875120) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].

Molecular Properties

Compound Name12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
PubChem CID166875120
Molecular FormulaC58H36N4O
Molecular Weight804.95 g/mol
Exact Mass804.29
IUPAC Name12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
SMILESC1=CCC(c2nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)cc3)nc(-c3ccc4oc5ccccc5c4c3)n2)C=C1
InChIInChI=1S/C58H36N4O/c1-2-14-35(15-3-1)55-59-56(61-57(60-55)37-28-33-52-45(34-37)42-19-8-13-25-51(42)63-52)36-26-29-38(30-27-36)62-50-24-12-7-18-41(50)43-31-32-49-53(54(43)62)44-20-6-11-23-48(44)58(49)46-21-9-4-16-39(46)40-17-5-10-22-47(40)58/h1-14,16-35H,15H2
InChIKeyJQUROEFBVKFWPL-UHFFFAOYSA-N
XLogP14.15
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] with MolForge

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Related Compounds

12'-dibenzofuran-2-ylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253710
9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-dibenzofuran-2-ylcarbazole
CID 163775601
12'-[4-[4-phenyl-6-(6-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014953
9-[4-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]
CID 169014201
12'-[4-[4-(3-carbazol-9-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 169014741
3'-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 154602219
12'-[3-[6-(4-cyclohexa-2,4-dien-1-ylphenyl)-1-methyl-4-(3-phenylphenyl)-1,3,5-triazin-1-ium-2-yl]phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 162362719
12'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247208
2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenylspiro[6-oxa-15-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene-24,9'-fluorene]
CID 155348505
11-[9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-dibenzofuran-2-yldibenzofuran-4-yl]-12-phenyl-9,10-dihydroindolo[2,3-a]carbazole
CID 156574749
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;10-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole;3'-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenylcarbazol-3-yl]-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole];methane
CID 157104469
12'-[4,6-bis(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90247348

Frequently Asked Questions

What is the IUPAC name of 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The IUPAC name of 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] (CID 166875120) is 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole].
What is the SMILES notation for 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The canonical SMILES for 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is C1=CCC(c2nc(-c3ccc(-n4c5ccccc5c5ccc6c(c54)-c4ccccc4C64c5ccccc5-c5ccccc54)cc3)nc(-c3ccc4oc5ccccc5c4c3)n2)C=C1.
What is the InChIKey of 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
The InChIKey is JQUROEFBVKFWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-2-14-35(15-3-1)55-59-56(61-57(60-55)37-28-33-52-45(34-37)42-19-8-13-25-51(42)63-52)36-26-29-38(30-27-36)62-50-24-12-7-18-41(50)43-31-32-49-53(54(43)62)44-20-6-11-23-48(44)58(49)46-21-9-4-16-39(46)40-17-5-10-22-47(40)58/h1-14,16-35H,15H2.
What are the key properties of 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole]?
12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] has a molecular weight of 804.95 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12'-[4-(4-cyclohexa-2,4-dien-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,7'-indeno[1,2-a]carbazole] is sourced from PubChem (CID 166875120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).