4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine

C48H48N4 — CID 146646698

IUPAC4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CCCC(C2=NC(C3=CC=C(C4=CC(C5=NC=C5)=CCC4)C(C4=CC5C6C=CC=CC6C6C=CC=CC6C5C=C4)C3)NC(C3C=CC=CC3)N2)=C1
InChIInChI=1S/C48H48N4/c1-3-12-31(13-4-1)46-50-47(32-14-5-2-6-15-32)52-48(51-46)36-23-24-37(33-16-11-17-35(28-33)45-26-27-49-45)43(30-36)34-22-25-42-40-20-8-7-18-38(40)39-19-9-10-21-41(39)44(42)29-34/h1-5,7-10,12,14,17-29,31,38-44,46,48,51H,6,11,13,15-16,30H2,(H,50,52)
InChIKeyKYNHQPUHRCWMLG-UHFFFAOYSA-N
MW680.94 g/mol
LogP9.59
Rot. Bonds6

About 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine

4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 146646698) has the molecular formula C48H48N4 and a molecular weight of 680.94 g/mol. Its IUPAC name is 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID146646698
Molecular FormulaC48H48N4
Molecular Weight680.94 g/mol
Exact Mass680.39
IUPAC Name4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=CCCC(C2=NC(C3=CC=C(C4=CC(C5=NC=C5)=CCC4)C(C4=CC5C6C=CC=CC6C6C=CC=CC6C5C=C4)C3)NC(C3C=CC=CC3)N2)=C1
InChIInChI=1S/C48H48N4/c1-3-12-31(13-4-1)46-50-47(32-14-5-2-6-15-32)52-48(51-46)36-23-24-37(33-16-11-17-35(28-33)45-26-27-49-45)43(30-36)34-22-25-42-40-20-8-7-18-38(40)39-19-9-10-21-41(39)44(42)29-34/h1-5,7-10,12,14,17-29,31,38-44,46,48,51H,6,11,13,15-16,30H2,(H,50,52)
InChIKeyKYNHQPUHRCWMLG-UHFFFAOYSA-N
XLogP9.59
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 146646698) is 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=CCCC(C2=NC(C3=CC=C(C4=CC(C5=NC=C5)=CCC4)C(C4=CC5C6C=CC=CC6C6C=CC=CC6C5C=C4)C3)NC(C3C=CC=CC3)N2)=C1.
What is the InChIKey of 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is KYNHQPUHRCWMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48N4/c1-3-12-31(13-4-1)46-50-47(32-14-5-2-6-15-32)52-48(51-46)36-23-24-37(33-16-11-17-35(28-33)45-26-27-49-45)43(30-36)34-22-25-42-40-20-8-7-18-38(40)39-19-9-10-21-41(39)44(42)29-34/h1-5,7-10,12,14,17-29,31,38-44,46,48,51H,6,11,13,15-16,30H2,(H,50,52).
What are the key properties of 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine?
4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 680.94 g/mol, XLogP of 9.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4a,4b,8a,8b,12a,12b-hexahydrotriphenylen-2-yl)-4-[3-(azet-2-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,3-dien-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 146646698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).