9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

C48H30N4S2 — CID 145396845

About 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 145396845) has the molecular formula C48H30N4S2 and a molecular weight of 726.93 g/mol. Its IUPAC name is 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

• Compound Name: 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
• PubChem CID: 145396845
• Molecular Formula: C48H30N4S2
• Molecular Weight: 726.93 g/mol
• Exact Mass: 726.19
• IUPAC Name: 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
• SMILES: C=C/C=C\c1c(C)sc2c(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6ccc(-c7cccc8cnccc78)cc6c5c5ccccc5c43)nc12
• InChI: InChI=1S/C48H30N4S2/c1-3-4-16-32-28(2)53-47-43(29-13-6-5-7-14-29)50-48(51-44(32)47)52-39-21-11-10-19-37(39)42-45(52)36-18-9-8-17-35(36)41-38-26-30(22-23-40(38)54-46(41)42)33-20-12-15-31-27-49-25-24-34(31)33/h3-27H,1H2,2H3/b16-4-
• InChIKey: HAHKTWIKUOCREW-XRVIQIRUSA-N
• XLogP: 13.70
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.93
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

The IUPAC name of 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (CID 145396845) is 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

What is the SMILES notation for 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

The canonical SMILES for 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is C=C/C=C\c1c(C)sc2c(-c3ccccc3)nc(-n3c4ccccc4c4c5sc6ccc(-c7cccc8cnccc78)cc6c5c5ccccc5c43)nc12.

What is the InChIKey of 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

The InChIKey is HAHKTWIKUOCREW-XRVIQIRUSA-N. The full InChI is InChI=1S/C48H30N4S2/c1-3-4-16-32-28(2)53-47-43(29-13-6-5-7-14-29)50-48(51-44(32)47)52-39-21-11-10-19-37(39)42-45(52)36-18-9-8-17-35(36)41-38-26-30(22-23-40(38)54-46(41)42)33-20-12-15-31-27-49-25-24-34(31)33/h3-27H,1H2,2H3/b16-4-.

What are the key properties of 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?

9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 726.93 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-[(1Z)-buta-1,3-dienyl]-6-methyl-4-phenylthieno[3,2-d]pyrimidin-2-yl]-20-isoquinolin-5-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 145396845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).