[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine

C47H31N3O — CID 158566318

IUPAC[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
SMILESNCc1ccc(-c2coc3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1
InChIInChI=1S/C47H31N3O/c48-27-29-18-20-30(21-19-29)36-28-51-43-25-24-39-44(45(36)43)35-13-5-7-15-38(35)47(39)37-14-6-4-12-33(37)34-23-22-31(26-40(34)47)46-49-41-16-8-9-17-42(41)50(46)32-10-2-1-3-11-32/h1-26,28H,27,48H2
InChIKeyWHZLVLKTDIDLNJ-UHFFFAOYSA-N
MW653.79 g/mol
LogP10.91
Rot. Bonds4

About [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine

[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine (PubChem CID 158566318) has the molecular formula C47H31N3O and a molecular weight of 653.79 g/mol. Its IUPAC name is [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
PubChem CID158566318
Molecular FormulaC47H31N3O
Molecular Weight653.79 g/mol
Exact Mass653.25
IUPAC Name[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine
SMILESNCc1ccc(-c2coc3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1
InChIInChI=1S/C47H31N3O/c48-27-29-18-20-30(21-19-29)36-28-51-43-25-24-39-44(45(36)43)35-13-5-7-15-38(35)47(39)37-14-6-4-12-33(37)34-23-22-31(26-40(34)47)46-49-41-16-8-9-17-42(41)50(46)32-10-2-1-3-11-32/h1-26,28H,27,48H2
InChIKeyWHZLVLKTDIDLNJ-UHFFFAOYSA-N
XLogP10.91
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
CID 23590277
CID 23590277
methane;1-phenyl-2-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-1-ylphenyl)benzimidazole;1-phenyl-2-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-2-ylphenyl)benzimidazole;2-phenyl-1-(4-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-3'-ylphenyl)benzimidazole
CID 159315421
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
9-[3-carbazol-9-yl-5-[3-(1-phenylbenzimidazol-2-yl)-5-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]carbazole
CID 58500843
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?
The IUPAC name of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine (CID 158566318) is [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?
The canonical SMILES for [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine is NCc1ccc(-c2coc3ccc4c(c23)-c2ccccc2C42c3ccccc3-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc32)cc1.
What is the InChIKey of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?
The InChIKey is WHZLVLKTDIDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O/c48-27-29-18-20-30(21-19-29)36-28-51-43-25-24-39-44(45(36)43)35-13-5-7-15-38(35)47(39)37-14-6-4-12-33(37)34-23-22-31(26-40(34)47)46-49-41-16-8-9-17-42(41)50(46)32-10-2-1-3-11-32/h1-26,28H,27,48H2.
What are the key properties of [4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine?
[4-[2-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine has a molecular weight of 653.79 g/mol, XLogP of 10.91, 4 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[fluorene-9,6'-indeno[1,2-e][1]benzofuran]-1'-yl]phenyl]methanamine is sourced from PubChem (CID 158566318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).