17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole

C178H118N14O4S2 — CID 157315976

About 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole

17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole (PubChem CID 157315976) has the molecular formula C178H118N14O4S2 and a molecular weight of 2601.25 g/mol. Its IUPAC name is 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole.

Molecular Properties

• Compound Name: 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole
• PubChem CID: 157315976
• Molecular Formula: C178H118N14O4S2
• Molecular Weight: 2601.25 g/mol
• Exact Mass: 2599.02
• IUPAC Name: 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)Oc1c(cc(-c3c(C([2H])([2H])C)ccc4c3nc3sc5ccccc5n34)c(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ncncc1-c1ccccc1-3)C2(C)C.[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ncncc1-c1ccccc1-3)C21c2ccccc2Oc2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21.[2H]C([2H])([2H])c1ccc2c(c1)Sc1c(ccc(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ncncc1-c1ccccc1-3)C21c2ccccc2Oc2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21
• InChI: InChI=1S/C62H39N5O2.C62H39N5OS.C54H40N4OS/c1-36-23-28-48-56(31-36)69-60-50(29-24-37(2)58(60)38-25-27-43-40-13-3-4-14-41(40)46-34-63-35-64-59(46)44-16-6-5-15-42(44)45(43)32-38)62(48)47-17-7-12-22-55(47)68-57-33-39(26-30-49(57)62)66-53-20-10-11-21-54(53)67-52-19-9-8-18-51(52)65-61(66)67;1-36-23-28-49-57(31-36)69-60-50(29-24-37(2)58(60)38-25-27-43-40-13-3-4-14-41(40)46-34-63-35-64-59(46)44-16-6-5-15-42(44)45(43)32-38)62(49)47-17-7-12-22-55(47)68-56-33-39(26-30-48(56)62)66-53-20-10-11-21-54(53)67-52-19-9-8-18-51(52)65-61(66)67;1-6-32-21-24-45-51(57-53-58(45)44-17-11-12-18-47(44)60-53)49(32)39-27-43-52(59-46-25-30(2)19-23-42(46)54(43,4)5)48(31(39)3)33-20-22-37-34-13-7-8-14-35(34)41-28-55-29-56-50(41)38-16-10-9-15-36(38)40(37)26-33/h2*3-35H,1-2H3;7-29H,6H2,1-5H3/b2*43-40-,45-42-,46-41-,59-44+;37-34-,40-36-,41-35-,50-38+/i2*1D3,2D3;2D3,3D3,6D2
• InChIKey: BDPDJHISOUQLSY-MMNGAMONSA-N
• XLogP: 44.94
• TPSA: 176.02 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2601.25
LogP ≤ 5	44.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole?

The IUPAC name of 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole (CID 157315976) is 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole.

What is the SMILES notation for 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole?

The canonical SMILES for 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole is [2H]C([2H])([2H])c1ccc2c(c1)Oc1c(cc(-c3c(C([2H])([2H])C)ccc4c3nc3sc5ccccc5n34)c(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ncncc1-c1ccccc1-3)C2(C)C.[2H]C([2H])([2H])c1ccc2c(c1)Oc1c(ccc(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ncncc1-c1ccccc1-3)C21c2ccccc2Oc2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21.[2H]C([2H])([2H])c1ccc2c(c1)Sc1c(ccc(C([2H])([2H])[2H])c1-c1ccc3c(c1)-c1ccccc1-c1ncncc1-c1ccccc1-3)C21c2ccccc2Oc2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21.

What is the InChIKey of 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole?

The InChIKey is BDPDJHISOUQLSY-MMNGAMONSA-N. The full InChI is InChI=1S/C62H39N5O2.C62H39N5OS.C54H40N4OS/c1-36-23-28-48-56(31-36)69-60-50(29-24-37(2)58(60)38-25-27-43-40-13-3-4-14-41(40)46-34-63-35-64-59(46)44-16-6-5-15-42(44)45(43)32-38)62(48)47-17-7-12-22-55(47)68-57-33-39(26-30-49(57)62)66-53-20-10-11-21-54(53)67-52-19-9-8-18-51(52)65-61(66)67;1-36-23-28-49-57(31-36)69-60-50(29-24-37(2)58(60)38-25-27-43-40-13-3-4-14-41(40)46-34-63-35-64-59(46)44-16-6-5-15-42(44)45(43)32-38)62(49)47-17-7-12-22-55(47)68-56-33-39(26-30-48(56)62)66-53-20-10-11-21-54(53)67-52-19-9-8-18-51(52)65-61(66)67;1-6-32-21-24-45-51(57-53-58(45)44-17-11-12-18-47(44)60-53)49(32)39-27-43-52(59-46-25-30(2)19-23-42(46)54(43,4)5)48(31(39)3)33-20-22-37-34-13-7-8-14-35(34)41-28-55-29-56-50(41)38-16-10-9-15-36(38)40(37)26-33/h2*3-35H,1-2H3;7-29H,6H2,1-5H3/b2*43-40-,45-42-,46-41-,59-44+;37-34-,40-36-,41-35-,50-38+/i2*1D3,2D3;2D3,3D3,6D2.

What are the key properties of 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole?

17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole has a molecular weight of 2601.25 g/mol, XLogP of 44.94, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)-9,9'-spirobi[xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;17-[3'-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,6-bis(trideuteriomethyl)spiro[thioxanthene-9,9'-xanthene]-4-yl]-3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaene;7-[4-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14(19),15,17,20,22-dodecaen-17-yl)-9,9-dimethyl-3,6-bis(trideuteriomethyl)xanthen-2-yl]-8-(1,1-dideuterioethyl)benzimidazolo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 157315976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).