15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

C51H34N4S — CID 118546045

About 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 118546045) has the molecular formula C51H34N4S and a molecular weight of 734.93 g/mol. Its IUPAC name is 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

• Compound Name: 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
• PubChem CID: 118546045
• Molecular Formula: C51H34N4S
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.25
• IUPAC Name: 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
• SMILES: CC1CC=CC=C1n1c2cc3c(cc2c2ccc4c5ccccc5sc4c21)c1ccccc1n3-c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C51H34N4S/c1-31-13-5-10-20-43(31)55-46-30-45-39(29-40(46)37-27-28-38-36-17-7-12-22-47(36)56-51(38)50(37)55)35-16-6-11-21-44(35)54(45)34-25-23-33(24-26-34)49-48(32-14-3-2-4-15-32)52-41-18-8-9-19-42(41)53-49/h2-12,14-31H,13H2,1H3
• InChIKey: SCUZCOMECNHCKF-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

The IUPAC name of 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (CID 118546045) is 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

What is the SMILES notation for 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

The canonical SMILES for 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is CC1CC=CC=C1n1c2cc3c(cc2c2ccc4c5ccccc5sc4c21)c1ccccc1n3-c1ccc(-c2nc3ccccc3nc2-c2ccccc2)cc1.

What is the InChIKey of 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

The InChIKey is SCUZCOMECNHCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4S/c1-31-13-5-10-20-43(31)55-46-30-45-39(29-40(46)37-27-28-38-36-17-7-12-22-47(36)56-51(38)50(37)55)35-16-6-11-21-44(35)54(45)34-25-23-33(24-26-34)49-48(32-14-3-2-4-15-32)52-41-18-8-9-19-42(41)53-49/h2-12,14-31H,13H2,1H3.

What are the key properties of 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?

15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 734.93 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 118546045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).