4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one

C53H36N4O2 — CID 155356393

IUPAC4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one
SMILESC/C=C\C=C/C=C/n1c2ccc(-c3ccccc3)cc2c2cc(-c3cccc4c(=O)c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5oc34)ccc21
InChIInChI=1S/C53H36N4O2/c1-2-3-4-5-15-32-57-46-30-28-38(35-18-9-6-10-19-35)33-44(46)45-34-39(29-31-47(45)57)40-24-16-25-41-48(58)42-26-17-27-43(50(42)59-49(40)41)53-55-51(36-20-11-7-12-21-36)54-52(56-53)37-22-13-8-14-23-37/h2-34H,1H3/b3-2-,5-4-,32-15+
InChIKeyCLCUGSIMDRPVCQ-BJUBHCIQSA-N
MW760.90 g/mol
LogP13.18
Rot. Bonds8

About 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one (PubChem CID 155356393) has the molecular formula C53H36N4O2 and a molecular weight of 760.90 g/mol. Its IUPAC name is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one.

Molecular Properties

Compound Name4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one
PubChem CID155356393
Molecular FormulaC53H36N4O2
Molecular Weight760.90 g/mol
Exact Mass760.28
IUPAC Name4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one
SMILESC/C=C\C=C/C=C/n1c2ccc(-c3ccccc3)cc2c2cc(-c3cccc4c(=O)c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5oc34)ccc21
InChIInChI=1S/C53H36N4O2/c1-2-3-4-5-15-32-57-46-30-28-38(35-18-9-6-10-19-35)33-44(46)45-34-39(29-31-47(45)57)40-24-16-25-41-48(58)42-26-17-27-43(50(42)59-49(40)41)53-55-51(36-20-11-7-12-21-36)54-52(56-53)37-22-13-8-14-23-37/h2-34H,1H3/b3-2-,5-4-,32-15+
InChIKeyCLCUGSIMDRPVCQ-BJUBHCIQSA-N
XLogP13.18
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.90
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(6,9-diphenylcarbazol-3-yl)-5-(4,6-diphenylpyrimidin-2-yl)xanthen-9-one
CID 118020128
2,4-diphenyl-6-[6-[3-(3-phenylphenyl)phenyl]dibenzofuran-4-yl]-1,3,5-triazine
CID 171414948
3-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 122501655
2,4-bis(4-phenylphenyl)-6-[6-(4-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazine
CID 164797297
2-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176817768
2,4-diphenyl-6-[4-[8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 164838394
2-phenyl-4-(3-phenylphenyl)-6-[4-[6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]dibenzofuran-4-yl]phenyl]-1,3,5-triazine
CID 177144922
2,4-diphenyl-6-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-10-yl]-1,3,5-triazine
CID 176818567
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-1,3,6-triphenylcarbazole
CID 134236150
2,4-diphenyl-6-[4-[4-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine
CID 164834775
2-[3-(6,8-diphenyldibenzofuran-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 164838374
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-5,7-diphenylindolo[2,3-b]carbazole
CID 118020105

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one?
The IUPAC name of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one (CID 155356393) is 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one.
What is the SMILES notation for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one?
The canonical SMILES for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one is C/C=C\C=C/C=C/n1c2ccc(-c3ccccc3)cc2c2cc(-c3cccc4c(=O)c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5oc34)ccc21.
What is the InChIKey of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one?
The InChIKey is CLCUGSIMDRPVCQ-BJUBHCIQSA-N. The full InChI is InChI=1S/C53H36N4O2/c1-2-3-4-5-15-32-57-46-30-28-38(35-18-9-6-10-19-35)33-44(46)45-34-39(29-31-47(45)57)40-24-16-25-41-48(58)42-26-17-27-43(50(42)59-49(40)41)53-55-51(36-20-11-7-12-21-36)54-52(56-53)37-22-13-8-14-23-37/h2-34H,1H3/b3-2-,5-4-,32-15+.
What are the key properties of 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one?
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one has a molecular weight of 760.90 g/mol, XLogP of 13.18, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[9-[(1E,3Z,5Z)-hepta-1,3,5-trienyl]-6-phenylcarbazol-3-yl]xanthen-9-one is sourced from PubChem (CID 155356393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).