2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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]

C147H98BBr2N5O2S2 — CID 167634736

About 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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] (PubChem CID 167634736) has the molecular formula C147H98BBr2N5O2S2 and a molecular weight of 2201.19 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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].

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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]
• PubChem CID: 167634736
• Molecular Formula: C147H98BBr2N5O2S2
• Molecular Weight: 2201.19 g/mol
• Exact Mass: 2197.56
• IUPAC Name: 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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]
• SMILES: Brc1ccc(-c2nc3ccccc3s2)cc1.Brc1cccc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.C.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)OC1(C)C.c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1
• InChI: InChI=1S/C51H30N2S.C44H34BNO2.C38H22BrN.C13H8BrNS.CH4/c1-5-18-40-35(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;1-42(2)43(3,4)48-45(47-42)28-15-13-14-27(26-28)41-33-24-25-37-40(39(33)32-19-8-12-23-38(32)46-41)31-18-7-11-22-36(31)44(37)34-20-9-5-16-29(34)30-17-6-10-21-35(30)44;39-24-11-9-10-23(22-24)37-29-20-21-33-36(35(29)28-15-4-8-19-34(28)40-37)27-14-3-7-18-32(27)38(33)30-16-5-1-12-25(30)26-13-2-6-17-31(26)38;14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;/h1-30H;5-26H,1-4H3;1-22H;1-8H;1H4
• InChIKey: OHSSRVUBZWTRDA-UHFFFAOYSA-N
• XLogP: 38.56
• TPSA: 82.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2201.19
LogP ≤ 5	38.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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]?

The IUPAC name of 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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] (CID 167634736) is 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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].

What is the SMILES notation for 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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]?

The canonical SMILES for 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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] is Brc1ccc(-c2nc3ccccc3s2)cc1.Brc1cccc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.C.CC1(C)OB(c2cccc(-c3nc4ccccc4c4c5c(ccc34)C3(c4ccccc4-c4ccccc43)c3ccccc3-5)c2)OC1(C)C.c1cc(-c2ccc(-c3nc4ccccc4s3)cc2)cc(-c2nc3ccccc3c3c4c(ccc23)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c1.

What is the InChIKey of 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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]?

The InChIKey is OHSSRVUBZWTRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2S.C44H34BNO2.C38H22BrN.C13H8BrNS.CH4/c1-5-18-40-35(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;1-42(2)43(3,4)48-45(47-42)28-15-13-14-27(26-28)41-33-24-25-37-40(39(33)32-19-8-12-23-38(32)46-41)31-18-7-11-22-36(31)44(37)34-20-9-5-16-29(34)30-17-6-10-21-35(30)44;39-24-11-9-10-23(22-24)37-29-20-21-33-36(35(29)28-15-4-8-19-34(28)40-37)27-14-3-7-18-32(27)38(33)30-16-5-1-12-25(30)26-13-2-6-17-31(26)38;14-10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)16-13;/h1-30H;5-26H,1-4H3;1-22H;1-8H;1H4.

What are the key properties of 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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] has a molecular weight of 2201.19 g/mol, XLogP of 38.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-1,3-benzothiazole;14-(3-bromophenyl)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];methane;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;14-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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] is sourced from PubChem (CID 167634736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).