14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

C46H27N3S — CID 146554538

About 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (PubChem CID 146554538) has the molecular formula C46H27N3S and a molecular weight of 653.81 g/mol. Its IUPAC name is 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
• PubChem CID: 146554538
• Molecular Formula: C46H27N3S
• Molecular Weight: 653.81 g/mol
• Exact Mass: 653.19
• IUPAC Name: 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
• SMILES: c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)cc2)cc1
• InChI: InChI=1S/C46H27N3S/c1-2-12-30(13-3-1)44-45(48-39-17-9-8-16-38(39)47-44)31-18-22-32(23-19-31)49-40-25-21-28-10-4-6-14-33(28)43(40)37-27-42-36(26-41(37)49)35-24-20-29-11-5-7-15-34(29)46(35)50-42/h1-27H
• InChIKey: SBPZOZWXOLXOIA-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.81
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?

The IUPAC name of 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (CID 146554538) is 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is c1ccc(-c2nc3ccccc3nc2-c2ccc(-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)cc2)cc1.

What is the InChIKey of 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?

The InChIKey is SBPZOZWXOLXOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3S/c1-2-12-30(13-3-1)44-45(48-39-17-9-8-16-38(39)47-44)31-18-22-32(23-19-31)49-40-25-21-28-10-4-6-14-33(28)43(40)37-27-42-36(26-41(37)49)35-24-20-29-11-5-7-15-34(29)46(35)50-42/h1-27H.

What are the key properties of 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?

14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene has a molecular weight of 653.81 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3-phenylquinoxalin-2-yl)phenyl]-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 146554538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).