4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline

C50H31N3S — CID 163651311

IUPAC4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline
SMILESNc1ccc(-c2cccc3sc4ccc5c(c4c23)-c2ccccc2C52c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1
InChIInChI=1S/C50H31N3S/c51-32-24-21-30(22-25-32)34-15-10-20-44-47(34)48-45(54-44)28-27-40-46(48)37-14-5-7-17-39(37)50(40)38-16-6-4-13-35(38)36-26-23-31(29-41(36)50)49-52-42-18-8-9-19-43(42)53(49)33-11-2-1-3-12-33/h1-29H,51H2
InChIKeyIMMNYEPXIDILQM-UHFFFAOYSA-N
MW705.89 g/mol
LogP12.65
Rot. Bonds3

About 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline

4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline (PubChem CID 163651311) has the molecular formula C50H31N3S and a molecular weight of 705.89 g/mol. Its IUPAC name is 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline.

Molecular Properties

Compound Name4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline
PubChem CID163651311
Molecular FormulaC50H31N3S
Molecular Weight705.89 g/mol
Exact Mass705.22
IUPAC Name4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline
SMILESNc1ccc(-c2cccc3sc4ccc5c(c4c23)-c2ccccc2C52c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1
InChIInChI=1S/C50H31N3S/c51-32-24-21-30(22-25-32)34-15-10-20-44-47(34)48-45(54-44)28-27-40-46(48)37-14-5-7-17-39(37)50(40)38-16-6-4-13-35(38)36-26-23-31(29-41(36)50)49-52-42-18-8-9-19-43(42)53(49)33-11-2-1-3-12-33/h1-29H,51H2
InChIKeyIMMNYEPXIDILQM-UHFFFAOYSA-N
XLogP12.65
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.89
LogP ≤ 512.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline with MolForge

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Related Compounds

4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
CID 158566318
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
2-[4-[2,8-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]phenyl]-1-phenylbenzimidazole
CID 58309641
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
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
CID 23590277
CID 23590277
1-(4-phenylphenyl)-2-spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]-2-ylbenzimidazole
CID 134528323
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 155157174

Frequently Asked Questions

What is the IUPAC name of 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline?
The IUPAC name of 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline (CID 163651311) is 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline.
What is the SMILES notation for 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline?
The canonical SMILES for 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline is Nc1ccc(-c2cccc3sc4ccc5c(c4c23)-c2ccccc2C52c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1.
What is the InChIKey of 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline?
The InChIKey is IMMNYEPXIDILQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3S/c51-32-24-21-30(22-25-32)34-15-10-20-44-47(34)48-45(54-44)28-27-40-46(48)37-14-5-7-17-39(37)50(40)38-16-6-4-13-35(38)36-26-23-31(29-41(36)50)49-52-42-18-8-9-19-43(42)53(49)33-11-2-1-3-12-33/h1-29H,51H2.
What are the key properties of 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline?
4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline has a molecular weight of 705.89 g/mol, XLogP of 12.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2'-(1-phenylbenzimidazol-2-yl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-4-yl]aniline is sourced from PubChem (CID 163651311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).