5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine

C50H33N3O — CID 155157174

IUPAC5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
SMILESNc1ccc2c(c1)-c1c(-c3cccc(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)cccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C50H33N3O/c51-36-27-28-40-39(31-36)48-38(19-12-22-43(48)50(40)41-20-4-8-25-46(41)54-47-26-9-5-21-42(47)50)34-15-10-13-32(29-34)33-14-11-16-35(30-33)49-52-44-23-6-7-24-45(44)53(49)37-17-2-1-3-18-37/h1-31H,51H2
InChIKeyUKFDWMAFBCXKMD-UHFFFAOYSA-N
MW691.83 g/mol
LogP12.08
Rot. Bonds4

About 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine

5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine (PubChem CID 155157174) has the molecular formula C50H33N3O and a molecular weight of 691.83 g/mol. Its IUPAC name is 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine.

Molecular Properties

Compound Name5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
PubChem CID155157174
Molecular FormulaC50H33N3O
Molecular Weight691.83 g/mol
Exact Mass691.26
IUPAC Name5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
SMILESNc1ccc2c(c1)-c1c(-c3cccc(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)cccc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C50H33N3O/c51-36-27-28-40-39(31-36)48-38(19-12-22-43(48)50(40)41-20-4-8-25-46(41)54-47-26-9-5-21-42(47)50)34-15-10-13-32(29-34)33-14-11-16-35(30-33)49-52-44-23-6-7-24-45(44)53(49)37-17-2-1-3-18-37/h1-31H,51H2
InChIKeyUKFDWMAFBCXKMD-UHFFFAOYSA-N
XLogP12.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.83
LogP ≤ 512.08
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

4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline
CID 155157240
2-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-1-phenylbenzimidazole
CID 138574311
2-[3-(4-bromo-9,9'-spirobi[fluorene]-4'-yl)-5-(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287426
4-[7-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]aniline
CID 163926443
14-[3-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene];14-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene-9,9'-xanthene]
CID 165058245
1-phenyl-2-(3-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-9'-ylphenyl)benzimidazole
CID 137494336
4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 155157496
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
1-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylbenzimidazole
CID 146495716
19-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-14-phenylspiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene];14-phenyl-19-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene-9,9'-xanthene]
CID 165062149

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
The IUPAC name of 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine (CID 155157174) is 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine.
What is the SMILES notation for 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
The canonical SMILES for 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine is Nc1ccc2c(c1)-c1c(-c3cccc(-c4cccc(-c5nc6ccccc6n5-c5ccccc5)c4)c3)cccc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
The InChIKey is UKFDWMAFBCXKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N3O/c51-36-27-28-40-39(31-36)48-38(19-12-22-43(48)50(40)41-20-4-8-25-46(41)54-47-26-9-5-21-42(47)50)34-15-10-13-32(29-34)33-14-11-16-35(30-33)49-52-44-23-6-7-24-45(44)53(49)37-17-2-1-3-18-37/h1-31H,51H2.
What are the key properties of 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine?
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine has a molecular weight of 691.83 g/mol, XLogP of 12.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine is sourced from PubChem (CID 155157174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).