14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole

C196H116N8OS — CID 157382397

About 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole

14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole (PubChem CID 157382397) has the molecular formula C196H116N8OS and a molecular weight of 2631.21 g/mol. Its IUPAC name is 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole
• PubChem CID: 157382397
• Molecular Formula: C196H116N8OS
• Molecular Weight: 2631.21 g/mol
• Exact Mass: 2628.90
• IUPAC Name: 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole
• SMILES: c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.c1cc(-c2ccc3cccnc3c2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.c1cc(-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2cnc3ccccc3c2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1
• InChI: InChI=1S/C51H30N2O.C51H30N2S.2C47H28N2/c1-5-21-40-35(17-1)36-18-2-6-22-41(36)51(40)42-23-7-3-19-37(42)48-43(51)28-27-39-47(48)38-20-4-8-24-44(38)52-49(39)33-15-11-13-31(29-33)32-14-12-16-34(30-32)50-53-45-25-9-10-26-46(45)54-50;1-5-18-40-35(14-1)36-15-2-6-19-41(36)51(40)42-20-7-3-16-37(42)48-43(51)29-28-39-47(48)38-17-4-8-21-44(38)52-49(39)34-13-11-12-33(30-34)31-24-26-32(27-25-31)50-53-45-22-9-10-23-46(45)54-50;1-9-22-42-30(12-1)27-32(28-48-42)29-13-11-14-31(26-29)46-37-24-25-41-45(44(37)36-18-5-10-23-43(36)49-46)35-17-4-8-21-40(35)47(41)38-19-6-2-15-33(38)34-16-3-7-20-39(34)47;1-5-18-38-33(14-1)34-15-2-6-19-39(34)47(38)40-20-7-3-16-35(40)45-41(47)25-24-37-44(45)36-17-4-8-21-42(36)49-46(37)32-12-9-11-30(27-32)31-23-22-29-13-10-26-48-43(29)28-31/h2*1-30H;2*1-28H
• InChIKey: BLAPMIPANZXILF-UHFFFAOYSA-N
• XLogP: 49.44
• TPSA: 116.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2631.21
LogP ≤ 5	49.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole?

The IUPAC name of 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole (CID 157382397) is 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole?

The canonical SMILES for 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole is c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.c1cc(-c2ccc3cccnc3c2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.c1cc(-c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)cc(-c2nc3ccccc3o2)c1.c1cc(-c2cnc3ccccc3c2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.

What is the InChIKey of 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole?

The InChIKey is BLAPMIPANZXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2O.C51H30N2S.2C47H28N2/c1-5-21-40-35(17-1)36-18-2-6-22-41(36)51(40)42-23-7-3-19-37(42)48-43(51)28-27-39-47(48)38-20-4-8-24-44(38)52-49(39)33-15-11-13-31(29-33)32-14-12-16-34(30-32)50-53-45-25-9-10-26-46(45)54-50;1-5-18-40-35(14-1)36-15-2-6-19-41(36)51(40)42-20-7-3-16-37(42)48-43(51)29-28-39-47(48)38-17-4-8-21-44(38)52-49(39)34-13-11-12-33(30-34)31-24-26-32(27-25-31)50-53-45-22-9-10-23-46(45)54-50;1-9-22-42-30(12-1)27-32(28-48-42)29-13-11-14-31(26-29)46-37-24-25-41-45(44(37)36-18-5-10-23-43(36)49-46)35-17-4-8-21-40(35)47(41)38-19-6-2-15-33(38)34-16-3-7-20-39(34)47;1-5-18-38-33(14-1)34-15-2-6-19-39(34)47(38)40-20-7-3-16-35(40)45-41(47)25-24-37-44(45)36-17-4-8-21-42(36)49-46(37)32-12-9-11-30(27-32)31-23-22-29-13-10-26-48-43(29)28-31/h2*1-30H;2*1-28H.

What are the key properties of 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole?

14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole has a molecular weight of 2631.21 g/mol, XLogP of 49.44, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(3-quinolin-3-ylphenyl)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-(3-quinolin-7-ylphenyl)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];2-[4-(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)phenyl]-1,3-benzothiazole;2-[3-(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)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 157382397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).