17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C98H70N2S — CID 155466970

About 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155466970) has the molecular formula C98H70N2S and a molecular weight of 1307.72 g/mol. Its IUPAC name is 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

• Compound Name: 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• PubChem CID: 155466970
• Molecular Formula: C98H70N2S
• Molecular Weight: 1307.72 g/mol
• Exact Mass: 1306.53
• IUPAC Name: 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• SMILES: CCCc1ccc(-c2ccccc2-c2ccc3c4ccc(-c5ccccc5-c5ccc(CCC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1
• InChI: InChI=1S/C98H70N2S/c1-3-27-63-49-53-65(54-50-63)73-37-17-19-39-75(73)67-57-59-77-78-60-58-68(76-40-20-18-38-74(76)66-55-51-64(28-4-2)52-56-66)62-84(78)92-91(83(77)61-67)99-93-94(100-92)96(82-44-26-48-88-90(82)80-42-22-24-46-86(80)98(88,71-33-13-7-14-34-71)72-35-15-8-16-36-72)101-95(93)81-43-25-47-87-89(81)79-41-21-23-45-85(79)97(87,69-29-9-5-10-30-69)70-31-11-6-12-32-70/h5-26,29-62H,3-4,27-28H2,1-2H3
• InChIKey: FNFOOFIGURKAIM-UHFFFAOYSA-N
• XLogP: 25.78
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.72
LogP ≤ 5	25.78
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 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The IUPAC name of 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155466970) is 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

What is the SMILES notation for 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The canonical SMILES for 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CCCc1ccc(-c2ccccc2-c2ccc3c4ccc(-c5ccccc5-c5ccc(CCC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)c5nc4c3c2)cc1.

What is the InChIKey of 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The InChIKey is FNFOOFIGURKAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H70N2S/c1-3-27-63-49-53-65(54-50-63)73-37-17-19-39-75(73)67-57-59-77-78-60-58-68(76-40-20-18-38-74(76)66-55-51-64(28-4-2)52-56-66)62-84(78)92-91(83(77)61-67)99-93-94(100-92)96(82-44-26-48-88-90(82)80-42-22-24-46-86(80)98(88,71-33-13-7-14-34-71)72-35-15-8-16-36-72)101-95(93)81-43-25-47-87-89(81)79-41-21-23-45-85(79)97(87,69-29-9-5-10-30-69)70-31-11-6-12-32-70/h5-26,29-62H,3-4,27-28H2,1-2H3.

What are the key properties of 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 1307.72 g/mol, XLogP of 25.78, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155466970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).