(2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine

C57H38N4S2 — CID 145232606

About (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine

(2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine (PubChem CID 145232606) has the molecular formula C57H38N4S2 and a molecular weight of 843.09 g/mol. Its IUPAC name is (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine.

Molecular Properties

• Compound Name: (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine
• PubChem CID: 145232606
• Molecular Formula: C57H38N4S2
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.25
• IUPAC Name: (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine
• SMILES: C=C/C=C(\C=N\C)c1ccc2c3c4ccccc4c4sc5ccccc5c4c3n(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c(n3)sc3c5ccccc5ccc34)c2c1
• InChI: InChI=1S/C57H38N4S2/c1-5-14-35(31-58-4)33-24-27-41-46(30-33)61(52-48(41)39-18-8-9-19-40(39)54-50(52)42-20-11-13-22-47(42)62-54)56-59-51(34-25-26-38-37-17-10-12-21-44(37)57(2,3)45(38)29-34)49-43-28-23-32-15-6-7-16-36(32)53(43)63-55(49)60-56/h5-31H,1H2,2-4H3/b35-14+,58-31+
• InChIKey: ZBIDWCKGOIPBDM-BGZGRWEZSA-N
• XLogP: 15.86
• TPSA: 43.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine?

The IUPAC name of (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine (CID 145232606) is (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine.

What is the SMILES notation for (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine?

The canonical SMILES for (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine is C=C/C=C(\C=N\C)c1ccc2c3c4ccccc4c4sc5ccccc5c4c3n(-c3nc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4c(n3)sc3c5ccccc5ccc34)c2c1.

What is the InChIKey of (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine?

The InChIKey is ZBIDWCKGOIPBDM-BGZGRWEZSA-N. The full InChI is InChI=1S/C57H38N4S2/c1-5-14-35(31-58-4)33-24-27-41-46(30-33)61(52-48(41)39-18-8-9-19-40(39)54-50(52)42-20-11-13-22-47(42)62-54)56-59-51(34-25-26-38-37-17-10-12-21-44(37)57(2,3)45(38)29-34)49-43-28-23-32-15-6-7-16-36(32)53(43)63-55(49)60-56/h5-31H,1H2,2-4H3/b35-14+,58-31+.

What are the key properties of (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine?

(2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine has a molecular weight of 843.09 g/mol, XLogP of 15.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[24-[12-(9,9-dimethylfluoren-2-yl)-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaen-14-yl]-9-thia-24-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-undecaen-21-yl]-N-methylpenta-2,4-dien-1-imine is sourced from PubChem (CID 145232606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).