9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole

C28H22N4 — CID 144884391

IUPAC9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc(C)cc32)n1
InChIInChI=1S/C28H22N4/c1-4-11-20(5-2)26-29-27(21-12-7-6-8-13-21)31-28(30-26)32-24-15-10-9-14-22(24)23-17-16-19(3)18-25(23)32/h4-18H,1-2H2,3H3/b20-11+
InChIKeyQWBGMFGJANPEBD-RGVLZGJSSA-N
MW414.51 g/mol
LogP6.70
Rot. Bonds5

About 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole

9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole (PubChem CID 144884391) has the molecular formula C28H22N4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole.

Molecular Properties

Compound Name9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
PubChem CID144884391
Molecular FormulaC28H22N4
Molecular Weight414.51 g/mol
Exact Mass414.18
IUPAC Name9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc(C)cc32)n1
InChIInChI=1S/C28H22N4/c1-4-11-20(5-2)26-29-27(21-12-7-6-8-13-21)31-28(30-26)32-24-15-10-9-14-22(24)23-17-16-19(3)18-25(23)32/h4-18H,1-2H2,3H3/b20-11+
InChIKeyQWBGMFGJANPEBD-RGVLZGJSSA-N
XLogP6.70
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole
CID 144884394
12-[4-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-6-[(3E)-hexa-1,3,5-trien-3-yl]-1,3,5-triazin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 142308601
(12E)-12-benzylidene-11-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 144787995
2-carbazol-9-yl-9-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-6-phenylcarbazole
CID 168784060
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
18-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-15-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 154976982
9-[4-(7-methyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 165051640
9-[4-[3-(2,6-diphenylpyrimidin-4-yl)-5-[2-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 145186418
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-7-(9-phenylcarbazol-3-yl)carbazole
CID 118083985
2-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazine
CID 145390977
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyl-[1]benzofuro[2,3-b]carbazole
CID 66829163
4-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-methylisoquinoline
CID 144734563

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole?
The IUPAC name of 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole (CID 144884391) is 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole.
What is the SMILES notation for 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole?
The canonical SMILES for 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3ccc(C)cc32)n1.
What is the InChIKey of 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole?
The InChIKey is QWBGMFGJANPEBD-RGVLZGJSSA-N. The full InChI is InChI=1S/C28H22N4/c1-4-11-20(5-2)26-29-27(21-12-7-6-8-13-21)31-28(30-26)32-24-15-10-9-14-22(24)23-17-16-19(3)18-25(23)32/h4-18H,1-2H2,3H3/b20-11+.
What are the key properties of 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole?
9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole has a molecular weight of 414.51 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole is sourced from PubChem (CID 144884391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).