4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline

C31H20ClNO — CID 139477235

IUPAC4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline
SMILESNc1ccc(-c2cccc3c2Oc2ccc(Cl)cc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H20ClNO/c32-20-14-17-29-28(18-20)31(25-9-3-1-6-23(25)24-7-2-4-10-26(24)31)27-11-5-8-22(30(27)34-29)19-12-15-21(33)16-13-19/h1-18H,33H2
InChIKeyISRRSEGAZWAVLO-UHFFFAOYSA-N
MW457.96 g/mol
LogP8.06
Rot. Bonds1

About 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline

4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline (PubChem CID 139477235) has the molecular formula C31H20ClNO and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline.

Molecular Properties

Compound Name4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline
PubChem CID139477235
Molecular FormulaC31H20ClNO
Molecular Weight457.96 g/mol
Exact Mass457.12
IUPAC Name4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline
SMILESNc1ccc(-c2cccc3c2Oc2ccc(Cl)cc2C32c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H20ClNO/c32-20-14-17-29-28(18-20)31(25-9-3-1-6-23(25)24-7-2-4-10-26(24)31)27-11-5-8-22(30(27)34-29)19-12-15-21(33)16-13-19/h1-18H,33H2
InChIKeyISRRSEGAZWAVLO-UHFFFAOYSA-N
XLogP8.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2'-chloro-7'-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]
CID 155235359
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2,4'-diphenyl-9,9'-spirobi[xanthene];3,4'-diphenyl-9,9'-spirobi[xanthene];4,4'-diphenyl-9,9'-spirobi[xanthene]
CID 161440749
CID 102192841
CID 102192841
4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline
CID 139476077
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazine
CID 160749645
CID 146414271
CID 146414271
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
1',3-diphenyl-9,9'-spirobi[xanthene];1,4'-diphenyl-9,9'-spirobi[xanthene];2',3-diphenyl-9,9'-spirobi[xanthene];3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 157393766
3,6-dichlorospiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130265363
5'-bromo-2'-chlorospiro[2,3-dihydrofluorene-9,9'-xanthene]
CID 155157623

Frequently Asked Questions

What is the IUPAC name of 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline?
The IUPAC name of 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline (CID 139477235) is 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline.
What is the SMILES notation for 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline?
The canonical SMILES for 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline is Nc1ccc(-c2cccc3c2Oc2ccc(Cl)cc2C32c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline?
The InChIKey is ISRRSEGAZWAVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClNO/c32-20-14-17-29-28(18-20)31(25-9-3-1-6-23(25)24-7-2-4-10-26(24)31)27-11-5-8-22(30(27)34-29)19-12-15-21(33)16-13-19/h1-18H,33H2.
What are the key properties of 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline?
4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline has a molecular weight of 457.96 g/mol, XLogP of 8.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline is sourced from PubChem (CID 139477235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).