11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide

C56H34N2O2S — CID 134573555

IUPAC11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide
SMILESO=S1(=O)c2ccccc2-c2c1ccc1c2-c2ccccc2C12c1ccccc1-c1ccccc1-c1ccc(-c3ccc4c(c3)nc(-c3ccccc3)n4-c3ccccc3)cc12
InChIInChI=1S/C56H34N2O2S/c59-61(60)51-26-14-11-23-44(51)54-52(61)32-30-47-53(54)43-22-10-13-25-46(43)56(47)45-24-12-9-21-41(45)39-19-7-8-20-40(39)42-29-27-36(33-48(42)56)37-28-31-50-49(34-37)57-55(35-15-3-1-4-16-35)58(50)38-17-5-2-6-18-38/h1-34H
InChIKeyMMWLFDDVFZJIEH-UHFFFAOYSA-N
MW798.97 g/mol
LogP13.18
Rot. Bonds3

About 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide

11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide (PubChem CID 134573555) has the molecular formula C56H34N2O2S and a molecular weight of 798.97 g/mol. Its IUPAC name is 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide.

Molecular Properties

Compound Name11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide
PubChem CID134573555
Molecular FormulaC56H34N2O2S
Molecular Weight798.97 g/mol
Exact Mass798.23
IUPAC Name11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide
SMILESO=S1(=O)c2ccccc2-c2c1ccc1c2-c2ccccc2C12c1ccccc1-c1ccccc1-c1ccc(-c3ccc4c(c3)nc(-c3ccccc3)n4-c3ccccc3)cc12
InChIInChI=1S/C56H34N2O2S/c59-61(60)51-26-14-11-23-44(51)54-52(61)32-30-47-53(54)43-22-10-13-25-46(43)56(47)45-24-12-9-21-41(45)39-19-7-8-20-40(39)42-29-27-36(33-48(42)56)37-28-31-50-49(34-37)57-55(35-15-3-1-4-16-35)58(50)38-17-5-2-6-18-38/h1-34H
InChIKeyMMWLFDDVFZJIEH-UHFFFAOYSA-N
XLogP13.18
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.97
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide with MolForge

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Related Compounds

11'-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 12,12-dioxide
CID 134573475
1,2-diphenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylbenzimidazole
CID 137494282
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
1,2-diphenyl-5-spiro[fluoreno[3,2-b][1]benzofuran-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylbenzimidazole
CID 134573613
5-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-5-(1,2-diphenylbenzimidazol-5-yl)phenyl]-1,2-diphenylbenzimidazole
CID 164783517
5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427
1-[3-[4-(2',7'-diphenyl-9,9'-spirobi[fluorene]-4-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 118688264
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
5-[4-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]phenyl]-1,2-diphenylbenzimidazole
CID 129192558
1,2-diphenyl-5-(26-thiahexacyclo[25.4.0.02,7.08,13.014,19.020,25]hentriaconta-1(31),2(7),3,5,8,10,12,14,16,18,20,22,24,27,29-pentadecaen-4-yl)benzimidazole
CID 134571968
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843

Frequently Asked Questions

What is the IUPAC name of 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide?
The IUPAC name of 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide (CID 134573555) is 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide.
What is the SMILES notation for 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide?
The canonical SMILES for 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide is O=S1(=O)c2ccccc2-c2c1ccc1c2-c2ccccc2C12c1ccccc1-c1ccccc1-c1ccc(-c3ccc4c(c3)nc(-c3ccccc3)n4-c3ccccc3)cc12.
What is the InChIKey of 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide?
The InChIKey is MMWLFDDVFZJIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O2S/c59-61(60)51-26-14-11-23-44(51)54-52(61)32-30-47-53(54)43-22-10-13-25-46(43)56(47)45-24-12-9-21-41(45)39-19-7-8-20-40(39)42-29-27-36(33-48(42)56)37-28-31-50-49(34-37)57-55(35-15-3-1-4-16-35)58(50)38-17-5-2-6-18-38/h1-34H.
What are the key properties of 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide?
11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide has a molecular weight of 798.97 g/mol, XLogP of 13.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11'-(1,2-diphenylbenzimidazol-5-yl)spiro[9λ6-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] 9,9-dioxide is sourced from PubChem (CID 134573555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).