4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile

C86H56N4O6S — CID 155760875

About 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile

4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile (PubChem CID 155760875) has the molecular formula C86H56N4O6S and a molecular weight of 1273.48 g/mol. Its IUPAC name is 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile.

Molecular Properties

• Compound Name: 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile
• PubChem CID: 155760875
• Molecular Formula: C86H56N4O6S
• Molecular Weight: 1273.48 g/mol
• Exact Mass: 1272.39
• IUPAC Name: 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile
• SMILES: [C-]#[N+]c1ccc(Oc2ccc3c4ccc(Oc5ccc(C#N)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccc(OC)cc6)c6ccc(OC)cc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccc(OC)cc6)c6ccc(OC)cc6)c5nc4c3c2)cc1
• InChI: InChI=1S/C86H56N4O6S/c1-88-56-30-42-62(43-31-56)96-64-45-47-66-65-46-44-63(95-61-32-20-51(50-87)21-33-61)48-71(65)79-80(72(66)49-64)90-82-81(89-79)83(69-14-10-18-75-77(69)67-12-6-8-16-73(67)85(75,52-22-34-57(91-2)35-23-52)53-24-36-58(92-3)37-25-53)97-84(82)70-15-11-19-76-78(70)68-13-7-9-17-74(68)86(76,54-26-38-59(93-4)39-27-54)55-28-40-60(94-5)41-29-55/h6-49H,2-5H3
• InChIKey: UVXKDBXYKOKOLO-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 109.31 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.48
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile?

The IUPAC name of 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile (CID 155760875) is 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile.

What is the SMILES notation for 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile?

The canonical SMILES for 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile is [C-]#[N+]c1ccc(Oc2ccc3c4ccc(Oc5ccc(C#N)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(c6ccc(OC)cc6)c6ccc(OC)cc6)sc(-c6cccc7c6-c6ccccc6C7(c6ccc(OC)cc6)c6ccc(OC)cc6)c5nc4c3c2)cc1.

What is the InChIKey of 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile?

The InChIKey is UVXKDBXYKOKOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H56N4O6S/c1-88-56-30-42-62(43-31-56)96-64-45-47-66-65-46-44-63(95-61-32-20-51(50-87)21-33-61)48-71(65)79-80(72(66)49-64)90-82-81(89-79)83(69-14-10-18-75-77(69)67-12-6-8-16-73(67)85(75,52-22-34-57(91-2)35-23-52)53-24-36-58(92-3)37-25-53)97-84(82)70-15-11-19-76-78(70)68-13-7-9-17-74(68)86(76,54-26-38-59(93-4)39-27-54)55-28-40-60(94-5)41-29-55/h6-49H,2-5H3.

What are the key properties of 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile?

4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile has a molecular weight of 1273.48 g/mol, XLogP of 21.25, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-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-decaen-4-yl]oxy]benzonitrile is sourced from PubChem (CID 155760875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).