(6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate

C24H23BClF4NO — CID 73263601

IUPAC(6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate
SMILESC=CC=C(C=CC)CC/[NH+]=c1\cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F
InChIInChI=1S/C24H22ClNO.BF4/c1-3-8-18(9-4-2)14-15-26-22-17-24(19-10-6-5-7-11-19)27-23-13-12-20(25)16-21(22)23;2-1(3,4)5/h3-13,16-17H,1,14-15H2,2H3;/q;-1/p+1/b9-4?,18-8?,26-22+;
InChIKeyKKGJHQPZMHQLAQ-DZCIXRCWSA-O
MW463.71 g/mol
LogP6.11
Rot. Bonds6

About (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate

(6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate (PubChem CID 73263601) has the molecular formula C24H23BClF4NO and a molecular weight of 463.71 g/mol. Its IUPAC name is (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name(6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate
PubChem CID73263601
Molecular FormulaC24H23BClF4NO
Molecular Weight463.71 g/mol
Exact Mass463.15
IUPAC Name(6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate
SMILESC=CC=C(C=CC)CC/[NH+]=c1\cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F
InChIInChI=1S/C24H22ClNO.BF4/c1-3-8-18(9-4-2)14-15-26-22-17-24(19-10-6-5-7-11-19)27-23-13-12-20(25)16-21(22)23;2-1(3,4)5/h3-13,16-17H,1,14-15H2,2H3;/q;-1/p+1/b9-4?,18-8?,26-22+;
InChIKeyKKGJHQPZMHQLAQ-DZCIXRCWSA-O
XLogP6.11
TPSA27.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)chromen-4-ylidene]-prop-2-enylazanium tetrafluoroborate
CID 23411961
(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
CID 18593663
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate
CID 20997881
3-hydroxypropyl-(2-phenylchromen-4-ylidene)azanium
CID 91939922
(6-ethyl-2-phenylchromen-4-ylidene)-(4-hydroxyphenyl)azanium tetrafluoroborate
CID 18593703
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 2793149
[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-(3-methoxypropyl)azanium perchlorate
CID 20998908
[6-chloro-2-(3,4-dimethoxyphenyl)chromen-4-ylidene]-[3-(dimethylamino)propyl]azanium perchlorate
CID 20998909
[2-(4-chlorophenyl)-6-methylchromen-4-ylidene]-(furan-2-ylmethyl)azanium perchlorate
CID 20998172

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate?
The IUPAC name of (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate (CID 73263601) is (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate.
What is the SMILES notation for (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate?
The canonical SMILES for (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate is C=CC=C(C=CC)CC/[NH+]=c1\cc(-c2ccccc2)oc2ccc(Cl)cc12.F[B-](F)(F)F.
What is the InChIKey of (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate?
The InChIKey is KKGJHQPZMHQLAQ-DZCIXRCWSA-O. The full InChI is InChI=1S/C24H22ClNO.BF4/c1-3-8-18(9-4-2)14-15-26-22-17-24(19-10-6-5-7-11-19)27-23-13-12-20(25)16-21(22)23;2-1(3,4)5/h3-13,16-17H,1,14-15H2,2H3;/q;-1/p+1/b9-4?,18-8?,26-22+;.
What are the key properties of (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate?
(6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate has a molecular weight of 463.71 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-phenylchromen-4-ylidene)-(3-prop-1-enylhexa-3,5-dienyl)azanium tetrafluoroborate is sourced from PubChem (CID 73263601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).