4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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

C104H64N4O2S — CID 155466946

About 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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

4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 155466946) has the molecular formula C104H64N4O2S and a molecular weight of 1433.75 g/mol. Its IUPAC name is 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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: 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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: 155466946
• Molecular Formula: C104H64N4O2S
• Molecular Weight: 1433.75 g/mol
• Exact Mass: 1432.47
• IUPAC Name: 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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: c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(Oc8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)ccc7c7ccc(Oc8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)cc7c6nc45)cccc32)cc1
• InChI: InChI=1S/C104H64N4O2S/c1-5-27-65(28-6-1)103(66-29-7-2-8-30-66)87-43-19-13-39-81(87)95-83(41-25-45-89(95)103)101-99-100(102(111-101)84-42-26-46-90-96(84)82-40-14-20-44-88(82)104(90,67-31-9-3-10-32-67)68-33-11-4-12-34-68)106-98-86-64-74(110-72-57-53-70(54-58-72)108-93-49-23-17-37-79(93)80-38-18-24-50-94(80)108)60-62-76(86)75-61-59-73(63-85(75)97(98)105-99)109-71-55-51-69(52-56-71)107-91-47-21-15-35-77(91)78-36-16-22-48-92(78)107/h1-64H
• InChIKey: PRWGXHZFIUESLO-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 54.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1433.75
LogP ≤ 5	26.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 155466946) is 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(Oc8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)ccc7c7ccc(Oc8ccc(-n9c%10ccccc%10c%10ccccc%109)cc8)cc7c6nc45)cccc32)cc1.

What is the InChIKey of 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 PRWGXHZFIUESLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H64N4O2S/c1-5-27-65(28-6-1)103(66-29-7-2-8-30-66)87-43-19-13-39-81(87)95-83(41-25-45-89(95)103)101-99-100(102(111-101)84-42-26-46-90-96(84)82-40-14-20-44-88(82)104(90,67-31-9-3-10-32-67)68-33-11-4-12-34-68)106-98-86-64-74(110-72-57-53-70(54-58-72)108-93-49-23-17-37-79(93)80-38-18-24-50-94(80)108)60-62-76(86)75-61-59-73(63-85(75)97(98)105-99)109-71-55-51-69(52-56-71)107-91-47-21-15-35-77(91)78-36-16-22-48-92(78)107/h1-64H.

What are the key properties of 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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?

4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 1433.75 g/mol, XLogP of 26.99, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-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 155466946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).