4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline

C31H20ClNO — CID 139476077

IUPAC4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline
SMILESNc1ccc(-c2ccc3c(c2)-c2c(Cl)cccc2C32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C31H20ClNO/c32-27-9-5-8-26-30(27)22-18-20(19-12-15-21(33)16-13-19)14-17-23(22)31(26)24-6-1-3-10-28(24)34-29-11-4-2-7-25(29)31/h1-18H,33H2
InChIKeyYCWHFHPGGWANIL-UHFFFAOYSA-N
MW457.96 g/mol
LogP8.06
Rot. Bonds1

About 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline

4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline (PubChem CID 139476077) has the molecular formula C31H20ClNO and a molecular weight of 457.96 g/mol. Its IUPAC name is 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline.

Molecular Properties

Compound Name4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline
PubChem CID139476077
Molecular FormulaC31H20ClNO
Molecular Weight457.96 g/mol
Exact Mass457.12
IUPAC Name4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline
SMILESNc1ccc(-c2ccc3c(c2)-c2c(Cl)cccc2C32c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C31H20ClNO/c32-27-9-5-8-26-30(27)22-18-20(19-12-15-21(33)16-13-19)14-17-23(22)31(26)24-6-1-3-10-28(24)34-29-11-4-2-7-25(29)31/h1-18H,33H2
InChIKeyYCWHFHPGGWANIL-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

2,4-diphenyl-6-[6-[4-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,3,5-triazine
CID 154596947
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
2-[4-(3,5-dichlorophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 164783629
4-(4-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)benzonitrile
CID 139477232
2,4-diphenyl-6-[4-(6-pyridin-4-ylspiro[fluorene-9,9'-xanthene]-3-yl)phenyl]-1,3,5-triazine
CID 167177935
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
N-(4-phenylphenyl)-3-spiro[fluorene-9,9'-xanthene]-3-yl-N-(3-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138476345
N-[4-(3-phenylphenyl)phenyl]-3-spiro[fluorene-9,9'-xanthene]-3-yl-N-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)aniline
CID 138476230
4-(7'-chlorospiro[fluorene-9,9'-xanthene]-4'-yl)aniline
CID 139477235
CID 146414271
CID 146414271
N-(3-phenylphenyl)-N-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 138477700
4-(4-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)aniline
CID 138476305

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline?
The IUPAC name of 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline (CID 139476077) is 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline.
What is the SMILES notation for 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline?
The canonical SMILES for 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline is Nc1ccc(-c2ccc3c(c2)-c2c(Cl)cccc2C32c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline?
The InChIKey is YCWHFHPGGWANIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20ClNO/c32-27-9-5-8-26-30(27)22-18-20(19-12-15-21(33)16-13-19)14-17-23(22)31(26)24-6-1-3-10-28(24)34-29-11-4-2-7-25(29)31/h1-18H,33H2.
What are the key properties of 4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline?
4-(5-chlorospiro[fluorene-9,9'-xanthene]-3-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-(5-chlorospiro[fluorene-9,9'-xanthene]-3-yl)aniline is sourced from PubChem (CID 139476077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).