2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine

C44H29N3S — CID 155157300

IUPAC2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
SMILESNc1cc2c(cc1-c1ccc(-n3c(-c4ccccc4)nc4ccccc43)cc1)C1(c3ccccc3Sc3ccccc31)c1ccccc1-2
InChIInChI=1S/C44H29N3S/c45-38-27-33-31-14-4-5-15-34(31)44(35-16-6-10-20-41(35)48-42-21-11-7-17-36(42)44)37(33)26-32(38)28-22-24-30(25-23-28)47-40-19-9-8-18-39(40)46-43(47)29-12-2-1-3-13-29/h1-27H,45H2
InChIKeyADVFFKLLUISNNA-UHFFFAOYSA-N
MW631.80 g/mol
LogP10.77
Rot. Bonds3

About 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine

2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine (PubChem CID 155157300) has the molecular formula C44H29N3S and a molecular weight of 631.80 g/mol. Its IUPAC name is 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine.

Molecular Properties

Compound Name2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
PubChem CID155157300
Molecular FormulaC44H29N3S
Molecular Weight631.80 g/mol
Exact Mass631.21
IUPAC Name2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine
SMILESNc1cc2c(cc1-c1ccc(-n3c(-c4ccccc4)nc4ccccc43)cc1)C1(c3ccccc3Sc3ccccc31)c1ccccc1-2
InChIInChI=1S/C44H29N3S/c45-38-27-33-31-14-4-5-15-34(31)44(35-16-6-10-20-41(35)48-42-21-11-7-17-36(42)44)37(33)26-32(38)28-22-24-30(25-23-28)47-40-19-9-8-18-39(40)46-43(47)29-12-2-1-3-13-29/h1-27H,45H2
InChIKeyADVFFKLLUISNNA-UHFFFAOYSA-N
XLogP10.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

21-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-thioxanthene]
CID 146615546
4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
5-[3-(1,2-diphenylbenzimidazol-5-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,2-diphenylbenzimidazole
CID 164783790
14-[4-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 130394114
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
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
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
3-amino-5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 155157274
2-phenyl-1-(4-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-9'-ylphenyl)benzimidazole
CID 164938475
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-(2,6-diphenyl-3-pyridinyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 156528656

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine?
The IUPAC name of 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine (CID 155157300) is 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine.
What is the SMILES notation for 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine?
The canonical SMILES for 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine is Nc1cc2c(cc1-c1ccc(-n3c(-c4ccccc4)nc4ccccc43)cc1)C1(c3ccccc3Sc3ccccc31)c1ccccc1-2.
What is the InChIKey of 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine?
The InChIKey is ADVFFKLLUISNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3S/c45-38-27-33-31-14-4-5-15-34(31)44(35-16-6-10-20-41(35)48-42-21-11-7-17-36(42)44)37(33)26-32(38)28-22-24-30(25-23-28)47-40-19-9-8-18-39(40)46-43(47)29-12-2-1-3-13-29/h1-27H,45H2.
What are the key properties of 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine?
2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine has a molecular weight of 631.80 g/mol, XLogP of 10.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-3-amine is sourced from PubChem (CID 155157300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).