5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene

C62H42N2S — CID 146639304

About 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene

5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene (PubChem CID 146639304) has the molecular formula C62H42N2S and a molecular weight of 847.10 g/mol. Its IUPAC name is 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene.

Molecular Properties

• Compound Name: 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene
• PubChem CID: 146639304
• Molecular Formula: C62H42N2S
• Molecular Weight: 847.10 g/mol
• Exact Mass: 846.31
• IUPAC Name: 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene
• SMILES: C=Cc1c(/C=C\C)sc2c1c1cc3c(cc1n2-c1cccc(-c2nc4ccccc4c4c5c(ccc24)C2(c4ccccc4-c4ccccc42)c2ccccc2-5)c1)-c1ccccc1C3(C)C
• InChI: InChI=1S/C62H42N2S/c1-5-18-55-38(6-2)57-46-34-52-45(41-23-7-12-26-47(41)61(52,3)4)35-54(46)64(60(57)65-55)37-20-17-19-36(33-37)59-44-31-32-51-58(56(44)43-25-11-16-30-53(43)63-59)42-24-10-15-29-50(42)62(51)48-27-13-8-21-39(48)40-22-9-14-28-49(40)62/h5-35H,2H2,1,3-4H3/b18-5-
• InChIKey: KGDVZFIJQWSQQR-DVZOWYKESA-N
• XLogP: 16.54
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.10
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene?

The IUPAC name of 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene (CID 146639304) is 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene.

What is the SMILES notation for 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene?

The canonical SMILES for 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene is C=Cc1c(/C=C\C)sc2c1c1cc3c(cc1n2-c1cccc(-c2nc4ccccc4c4c5c(ccc24)C2(c4ccccc4-c4ccccc42)c2ccccc2-5)c1)-c1ccccc1C3(C)C.

What is the InChIKey of 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene?

The InChIKey is KGDVZFIJQWSQQR-DVZOWYKESA-N. The full InChI is InChI=1S/C62H42N2S/c1-5-18-55-38(6-2)57-46-34-52-45(41-23-7-12-26-47(41)61(52,3)4)35-54(46)64(60(57)65-55)37-20-17-19-36(33-37)59-44-31-32-51-58(56(44)43-25-11-16-30-53(43)63-59)42-24-10-15-29-50(42)62(51)48-27-13-8-21-39(48)40-22-9-14-28-49(40)62/h5-35H,2H2,1,3-4H3/b18-5-.

What are the key properties of 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene?

5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene has a molecular weight of 847.10 g/mol, XLogP of 16.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethenyl-19,19-dimethyl-6-[(Z)-prop-1-enyl]-9-(3-spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-fluorene]-14-ylphenyl)-7-thia-9-azapentacyclo[10.7.0.03,10.04,8.013,18]nonadeca-1(12),2,4(8),5,10,13,15,17-octaene is sourced from PubChem (CID 146639304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).