18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene

C36H24N6 — CID 144876319

IUPAC18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-n3c4cccc5c4c4c3cccc4n3ccnc53)c2)n1
InChIInChI=1S/C36H24N6/c1-3-11-23(4-2)33-38-34(24-12-6-5-7-13-24)40-35(39-33)25-14-8-15-26(22-25)42-29-18-9-16-27-31(29)32-28(17-10-19-30(32)42)41-21-20-37-36(27)41/h3-22H,1-2H2/b23-11+
InChIKeyNXRHYDKMXZVWDS-FOKLQQMPSA-N
MW540.63 g/mol
LogP8.30
Rot. Bonds6

About 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene

18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene (PubChem CID 144876319) has the molecular formula C36H24N6 and a molecular weight of 540.63 g/mol. Its IUPAC name is 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
PubChem CID144876319
Molecular FormulaC36H24N6
Molecular Weight540.63 g/mol
Exact Mass540.21
IUPAC Name18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
SMILESC=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-n3c4cccc5c4c4c3cccc4n3ccnc53)c2)n1
InChIInChI=1S/C36H24N6/c1-3-11-23(4-2)33-38-34(24-12-6-5-7-13-24)40-35(39-33)25-14-8-15-26(22-25)42-29-18-9-16-27-31(29)32-28(17-10-19-30(32)42)41-21-20-37-36(27)41/h3-22H,1-2H2/b23-11+
InChIKeyNXRHYDKMXZVWDS-FOKLQQMPSA-N
XLogP8.30
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene with MolForge

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Related Compounds

23-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10,12,14,16(21),17,19-undecaene
CID 162733425
2-[(3E)-hexa-1,3,5-trien-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 134447786
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
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
9-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-2-methylcarbazole
CID 144884391
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-[3-(4-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122598828
14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 147983982
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
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
22-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-14,22-diazahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,15,17(21),18-decaene
CID 155153229
9-[3-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 166592032
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,19-diazahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845521

Frequently Asked Questions

What is the IUPAC name of 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?
The IUPAC name of 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene (CID 144876319) is 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene.
What is the SMILES notation for 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?
The canonical SMILES for 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-c2cccc(-n3c4cccc5c4c4c3cccc4n3ccnc53)c2)n1.
What is the InChIKey of 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?
The InChIKey is NXRHYDKMXZVWDS-FOKLQQMPSA-N. The full InChI is InChI=1S/C36H24N6/c1-3-11-23(4-2)33-38-34(24-12-6-5-7-13-24)40-35(39-33)25-14-8-15-26(22-25)42-29-18-9-16-27-31(29)32-28(17-10-19-30(32)42)41-21-20-37-36(27)41/h3-22H,1-2H2/b23-11+.
What are the key properties of 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?
18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene has a molecular weight of 540.63 g/mol, XLogP of 8.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[3-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-6,9,18-triazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene is sourced from PubChem (CID 144876319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).