3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]

C27H16ClF — CID 134253370

IUPAC3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
SMILESFc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2cc(Cl)ccc21
InChIInChI=1S/C27H16ClF/c28-19-12-14-25-22(15-19)21-6-2-4-8-24(21)27(25)23-7-3-1-5-17(23)9-10-18-11-13-20(29)16-26(18)27/h1-16H
InChIKeyVWJQSWAPGZDFQP-UHFFFAOYSA-N
MW394.88 g/mol
LogP7.33
Rot. Bonds

About 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]

3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] (PubChem CID 134253370) has the molecular formula C27H16ClF and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene].

Molecular Properties

Compound Name3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
PubChem CID134253370
Molecular FormulaC27H16ClF
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
SMILESFc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2cc(Cl)ccc21
InChIInChI=1S/C27H16ClF/c28-19-12-14-25-22(15-19)21-6-2-4-8-24(21)27(25)23-7-3-1-5-17(23)9-10-18-11-13-20(29)16-26(18)27/h1-16H
InChIKeyVWJQSWAPGZDFQP-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.88
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-chlorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
CID 130260790
2-chlorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]
CID 130260395
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
2-chloro-5'-phenylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]
CID 134253365
2-(5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 134253350
2-(5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine;2-(5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-2-yl)-4,6-diphenyl-1,3,5-triazine;2-(5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 160878641
CID 102192841
CID 102192841
3-chlorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]
CID 155407262
3'-(5-chloro-2-fluorophenyl)-9,9'-spirobi[fluorene]-2'-ol
CID 145358393
3'-chloro-N-phenyl-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-3-amine
CID 146539095
5',14'-diethylspiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene]
CID 147955963
3-fluoro-9,9-dimethylfluorene
CID 130217991

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?
The IUPAC name of 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] (CID 134253370) is 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene].
What is the SMILES notation for 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?
The canonical SMILES for 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] is Fc1ccc2c(c1)C1(c3ccccc3C=C2)c2ccccc2-c2cc(Cl)ccc21.
What is the InChIKey of 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?
The InChIKey is VWJQSWAPGZDFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF/c28-19-12-14-25-22(15-19)21-6-2-4-8-24(21)27(25)23-7-3-1-5-17(23)9-10-18-11-13-20(29)16-26(18)27/h1-16H.
What are the key properties of 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]?
3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] has a molecular weight of 394.88 g/mol, XLogP of 7.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5'-fluorospiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene] is sourced from PubChem (CID 134253370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).