2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine

C54H46N4S — CID 146547871

About 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine

2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 146547871) has the molecular formula C54H46N4S and a molecular weight of 783.06 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 146547871
• Molecular Formula: C54H46N4S
• Molecular Weight: 783.06 g/mol
• Exact Mass: 782.34
• IUPAC Name: 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
• SMILES: C1=CCCC(c2nc(C3=CCC(C4=CC5S/C=C\C(\C=C\C=C/C6=CNCC=C6)=C/C=C\c6ccccc6-c6ccccc6C5C=C4)C=C3)nc(-c3ccccc3)n2)=C1
• InChI: InChI=1S/C54H46N4S/c1-3-20-43(21-4-1)52-56-53(44-22-5-2-6-23-44)58-54(57-52)45-30-28-41(29-31-45)46-32-33-50-49-27-12-11-26-48(49)47-25-10-9-19-42(47)24-13-17-39(34-36-59-51(50)37-46)15-7-8-16-40-18-14-35-55-38-40/h1-5,7-22,24-28,30-34,36-38,41,50-51,55H,6,23,29,35H2/b15-7+,16-8-,24-13-,36-34-,39-17-
• InChIKey: FEGITUVVJGUYJF-SVDUDVOCSA-N
• XLogP: 12.90
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.06
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine (CID 146547871) is 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine is C1=CCCC(c2nc(C3=CCC(C4=CC5S/C=C\C(\C=C\C=C/C6=CNCC=C6)=C/C=C\c6ccccc6-c6ccccc6C5C=C4)C=C3)nc(-c3ccccc3)n2)=C1.

What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is FEGITUVVJGUYJF-SVDUDVOCSA-N. The full InChI is InChI=1S/C54H46N4S/c1-3-20-43(21-4-1)52-56-53(44-22-5-2-6-23-44)58-54(57-52)45-30-28-41(29-31-45)46-32-33-50-49-27-12-11-26-48(49)47-25-10-9-19-42(47)24-13-17-39(34-36-59-51(50)37-46)15-7-8-16-40-18-14-35-55-38-40/h1-5,7-22,24-28,30-34,36-38,41,50-51,55H,6,23,29,35H2/b15-7+,16-8-,24-13-,36-34-,39-17-.

What are the key properties of 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine?

2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine has a molecular weight of 783.06 g/mol, XLogP of 12.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146547871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).