4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline

C52H37N3O — CID 155157240

IUPAC4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline
SMILESCc1cc(-c2nc3ccccc3n2-c2ccccc2)c(C)cc1-c1ccc2c(c1)C1(c3cc(-c4ccc(N)cc4)ccc3O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C52H37N3O/c1-32-29-42(51-54-47-18-10-11-19-48(47)55(51)38-12-4-3-5-13-38)33(2)28-41(32)36-23-27-50-46(31-36)52(43-16-8-6-14-39(43)40-15-7-9-17-44(40)52)45-30-35(22-26-49(45)56-50)34-20-24-37(53)25-21-34/h3-31H,53H2,1-2H3
InChIKeyKARANTPNEGUOAA-UHFFFAOYSA-N
MW719.89 g/mol
LogP12.69
Rot. Bonds4

About 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline

4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline (PubChem CID 155157240) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline.

Molecular Properties

Compound Name4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline
PubChem CID155157240
Molecular FormulaC52H37N3O
Molecular Weight719.89 g/mol
Exact Mass719.29
IUPAC Name4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline
SMILESCc1cc(-c2nc3ccccc3n2-c2ccccc2)c(C)cc1-c1ccc2c(c1)C1(c3cc(-c4ccc(N)cc4)ccc3O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C52H37N3O/c1-32-29-42(51-54-47-18-10-11-19-48(47)55(51)38-12-4-3-5-13-38)33(2)28-41(32)36-23-27-50-46(31-36)52(43-16-8-6-14-39(43)40-15-7-9-17-44(40)52)45-30-35(22-26-49(45)56-50)34-20-24-37(53)25-21-34/h3-31H,53H2,1-2H3
InChIKeyKARANTPNEGUOAA-UHFFFAOYSA-N
XLogP12.69
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 512.69
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
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 155157174
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
2-(2,6-diphenyl-3-pyridinyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 156528656
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-1-phenylbenzimidazole
CID 146495261
1-phenyl-2-(4-spiro[benzo[b]fluorene-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylphenyl)benzimidazole
CID 134258304
9-phenyl-3-[7'-(9-phenylcarbazol-3-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]carbazole
CID 167178048
2-[4-(2'-bromo-9,9'-spirobi[fluorene]-2-yl)phenyl]-1-phenylbenzimidazole
CID 130287427
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
3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine
CID 155157155
4-[2-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 155157496

Frequently Asked Questions

What is the IUPAC name of 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline?
The IUPAC name of 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline (CID 155157240) is 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline.
What is the SMILES notation for 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline?
The canonical SMILES for 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline is Cc1cc(-c2nc3ccccc3n2-c2ccccc2)c(C)cc1-c1ccc2c(c1)C1(c3cc(-c4ccc(N)cc4)ccc3O2)c2ccccc2-c2ccccc21.
What is the InChIKey of 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline?
The InChIKey is KARANTPNEGUOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-32-29-42(51-54-47-18-10-11-19-48(47)55(51)38-12-4-3-5-13-38)33(2)28-41(32)36-23-27-50-46(31-36)52(43-16-8-6-14-39(43)40-15-7-9-17-44(40)52)45-30-35(22-26-49(45)56-50)34-20-24-37(53)25-21-34/h3-31H,53H2,1-2H3.
What are the key properties of 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline?
4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline has a molecular weight of 719.89 g/mol, XLogP of 12.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline is sourced from PubChem (CID 155157240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).